Joel M Bowman

Summary

Affiliation: Emory University
Country: USA

Publications

  1. ncbi request reprint An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces
    Chen Qu
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, GA 30322, USA
    Phys Chem Chem Phys 18:24835-24840. 2016
  2. ncbi request reprint Vibrational levels of methanol calculated by the reaction path version of MULTIMODE, using an ab initio, full-dimensional potential
    Joel M Bowman
    Cherry L Emerson Center for Scientific Computation, Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
    J Phys Chem A 111:7317-21. 2007
  3. doi request reprint "Plug and play" full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4-H2O
    Chen Qu
    Department of Chemistry and Cherry L Emerson Centrer for Scientific Computations, Emory University, Atlanta, GA 30322, USA
    Phys Chem Chem Phys 17:8172-81. 2015
  4. ncbi request reprint New insights on reaction dynamics from formaldehyde photodissociation
    Joel M Bowman
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA
    Phys Chem Chem Phys 8:321-32. 2006
  5. pmc Skirting the transition state, a new paradigm in reaction rate theory
    Joel M Bowman
    Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA
    Proc Natl Acad Sci U S A 103:16061-2. 2006
  6. ncbi request reprint Quasiclassical trajectory calculations of the HO(2) + NO reaction on a global potential energy surface
    Chao Chen
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, GA 30322, Atlanta, USA
    Phys Chem Chem Phys 11:4722-7. 2009
  7. doi request reprint High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
    Joel M Bowman
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, GA 30322, USA
    Phys Chem Chem Phys 13:8094-111. 2011
  8. doi request reprint "Roaming" dynamics in CH3CHO photodissociation revealed on a global potential energy surface
    Benjamin C Shepler
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Phys Chem A 112:9344-51. 2008
  9. doi request reprint Spectroscopic signatures of proton transfer dynamics in the water dimer cation
    Eugene Kamarchik
    Department of Chemistry, University of Southern California, Los Angeles, California 90089 0482, USA
    J Chem Phys 132:194311. 2010
  10. doi request reprint Quantum vibrational analysis and infrared spectra of microhydrated sodium ions using an ab initio potential
    Eugene Kamarchik
    Department of Chemistry, University of Southern California, Los Angeles, California 90089 0482, USA
    J Chem Phys 134:114311. 2011

Collaborators

Detail Information

Publications82

  1. ncbi request reprint An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces
    Chen Qu
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, GA 30322, USA
    Phys Chem Chem Phys 18:24835-24840. 2016
    ..The tunneling splittings of (DCOOH)2 and (DCOOD)2 from one to three mode calculations are, as expected, smaller than that for (HCOOH)2 and consistent with experiment...
  2. ncbi request reprint Vibrational levels of methanol calculated by the reaction path version of MULTIMODE, using an ab initio, full-dimensional potential
    Joel M Bowman
    Cherry L Emerson Center for Scientific Computation, Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
    J Phys Chem A 111:7317-21. 2007
    ..Comparisons with experiment and other calculations are made...
  3. doi request reprint "Plug and play" full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4-H2O
    Chen Qu
    Department of Chemistry and Cherry L Emerson Centrer for Scientific Computations, Emory University, Atlanta, GA 30322, USA
    Phys Chem Chem Phys 17:8172-81. 2015
    ....
  4. ncbi request reprint New insights on reaction dynamics from formaldehyde photodissociation
    Joel M Bowman
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA
    Phys Chem Chem Phys 8:321-32. 2006
    ..These products can be formed on the T(1) surface as well as the S(0) one, and we present some results contrasting the dynamics on these two surfaces. This work makes use of a new semi-global ab initio-based T(1) potential energy surface...
  5. pmc Skirting the transition state, a new paradigm in reaction rate theory
    Joel M Bowman
    Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA
    Proc Natl Acad Sci U S A 103:16061-2. 2006
  6. ncbi request reprint Quasiclassical trajectory calculations of the HO(2) + NO reaction on a global potential energy surface
    Chao Chen
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, GA 30322, Atlanta, USA
    Phys Chem Chem Phys 11:4722-7. 2009
    ..The association cross sections are used to obtain rate constants for formation of HOONO and HONO(2) in the high-pressure limit, and formation of products OH + NO(2) in the low-pressure limit...
  7. doi request reprint High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
    Joel M Bowman
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, GA 30322, USA
    Phys Chem Chem Phys 13:8094-111. 2011
    ..The challenges for electronically non-adiabatic reactions, and associated PESs, are presented with a focus on the OH* + H(2) reaction. Finally, some thoughts on future directions and challenges are given...
  8. doi request reprint "Roaming" dynamics in CH3CHO photodissociation revealed on a global potential energy surface
    Benjamin C Shepler
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Phys Chem A 112:9344-51. 2008
    ..At the other wavelengths the focus is the branching ratio of these products and the radical products, CH3 + HCO...
  9. doi request reprint Spectroscopic signatures of proton transfer dynamics in the water dimer cation
    Eugene Kamarchik
    Department of Chemistry, University of Southern California, Los Angeles, California 90089 0482, USA
    J Chem Phys 132:194311. 2010
    ..Ionization to the ground state cation surface induces a hydrogen transfer which is complete within 50 fs, whereas ionization to the first excited state results in a much slower process...
  10. doi request reprint Quantum vibrational analysis and infrared spectra of microhydrated sodium ions using an ab initio potential
    Eugene Kamarchik
    Department of Chemistry, University of Southern California, Los Angeles, California 90089 0482, USA
    J Chem Phys 134:114311. 2011
    ..Some comparisons are made with the recent infrared predissociation spectroscopy experiments of Miller and Lisy [J. Am. Chem. Soc. 130, 15381 (2008).]...
  11. doi request reprint Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
    Yimin Wang
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 134:094509. 2011
    ..In addition, we report the dipole moment for these clusters at various minima and compare the results against available and new ab initio calculations...
  12. doi request reprint Quantum vibrational analysis of hydrated ions using an ab initio potential
    Eugene Kamarchik
    Department of Chemistry, University of Southern California, Los Angeles, California 90089 0482, USA
    J Phys Chem A 114:12945-51. 2010
    ..This model is tested against previous "exact" calculations for (H(2)O)Cl(-). Radial distribution functions at 0 K obtained from quantum zero-point wave functions are also presented for the (H(2)O)(2)Cl(-) and (H(2)O)(3)Cl(-) clusters...
  13. doi request reprint Experimental and theoretical studies of the O(3P) + C2H4 reaction dynamics: collision energy dependence of branching ratios and extent of intersystem crossing
    Bina Fu
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 137:22A532. 2012
    ....
  14. ncbi request reprint The roaming atom pathway in formaldehyde decomposition
    Sridhar A Lahankar
    Department of Chemistry, Wayne State University, Detroit, Michigan 48202, USA
    J Chem Phys 125:44303. 2006
    ....
  15. ncbi request reprint Vibrational analysis of the H5O2+ infrared spectrum using molecular and driven molecular dynamics
    Martina Kaledin
    Department of Chemistry and Cherry L Emerson Center for Scientific Computing, Emory University, Atlanta, Georgia 30322, USA
    J Phys Chem A 110:2933-9. 2006
    ..Intense absorption near 1780 cm(-1) is assigned to the H2O monomer bend coupled with proton transfer...
  16. doi request reprint Full-dimensional, ab initio potential energy and dipole moment surfaces for water
    Yimin Wang
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 131:054511. 2009
    ..To illustrate the anharmonic character of the PES one-mode calculations of the 18 monomer fundamentals of the hexamer are reported in normal coordinates...
  17. doi request reprint Quasiclassical trajectory study of fast H-atom collisions with acetylene
    Yong Chang Han
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 136:214313. 2012
    ..For the present system, these two events are experimentally indistinguishable...
  18. doi request reprint Experimental and theoretical investigations of the dissociation energy (D0) and dynamics of the water trimer, (H2O)3
    Lee C Ch'ng
    Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA
    J Phys Chem A 117:7207-16. 2013
    ..The availability of low-lying intermolecular vibrational levels in the dimer fragment is likely to facilitate energy transfer before dissociation occurs, leading to statistical-like product state distributions. ..
  19. doi request reprint Unimolecular dissociation dynamics of vibrationally activated CH3CHOO Criegee intermediates to OH radical products
    Nathanael M Kidwell
    Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104 6323, USA
    Nat Chem 8:509-14. 2016
    ..The isotropic angular distribution of OH fragments indicates that dissociation occurs in ≥2 ps, in agreement with theory. ..
  20. doi request reprint Large-amplitude dynamics in vinyl radical: the role of quantum tunneling as an isomerization mechanism
    Amit R Sharma
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 136:034305. 2012
    ..These results have potential relevance for combustion modeling of low-pressure flames, as well as recent observations of nuclear spin statistical mixing from high-resolution IR/microwave spectroscopy on vinyl radical...
  21. ncbi request reprint A combined experimental and computational study on the ionization energies of the cyclic and linear C3H isomers
    Ralf I Kaiser
    University of Hawaii at Manoa, Department of Chemistry, Honolulu, HI 96822, USA
    Chemphyschem 8:1236-9. 2007
    ....
  22. ncbi request reprint Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface
    Anne B McCoy
    Department of Chemistry, The Ohio State University, Columbus, Ohio 43210, USA
    J Chem Phys 122:061101. 2005
    ..L. I. Yeh, M. Okumura, J. D. Myers, J. M. Price, and Y. T. Lee, J. Chem. Phys. 91, 7319 (1989)]. Some preliminary results for the energies of several modes of the shared hydrogen are also reported...
  23. doi request reprint Experiment and theory elucidate the multichannel predissociation dynamics of the HCl trimer: breaking up is hard to do
    John S Mancini
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States
    J Phys Chem A 118:8402-10. 2014
    ..This allows the system to explore a critical van der Waals minimum region from which dissociation occurs readily to monomer + dimer. ..
  24. ncbi request reprint Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl
    Amit R Sharma
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 130:174301. 2009
    ..PES/S is used in full-dimensional, vibrational configuration interaction calculations of the vinyl zero-point energy and fundamental vibrational energies, which are compared to recent experiments...
  25. doi request reprint Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4-->HF+CH3 reaction
    Gábor Czakó
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 130:084301. 2009
    ..Quasiclassical trajectory calculations of the reaction using the new PES are reported. The computed HF vibrational and rotational distributions are in excellent agreement with experiment...
  26. doi request reprint A novel Gaussian Binning (1GB) analysis of vibrational state distributions in highly excited H2O from reactive quenching of OH∗ by H2
    Riccardo Conte
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 139:044104. 2013
    ..The latter are focused on because the antisymmetric stretch has the largest emission oscillator strength of the three water modes...
  27. doi request reprint Communication: A new ab initio potential energy surface for HCl-H2O, diffusion Monte Carlo calculations of D0 and a delocalized zero-point wavefunction
    John S Mancini
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 138:121102. 2013
    ..The D0 of the fully deuterated isotopologue is calculated to be 1476 ± 3 cm(-1), which we hope will stand as a benchmark for future experimental work...
  28. ncbi request reprint Normal mode analysis using the driven molecular dynamics method. II. An application to biological macromolecules
    Martina Kaledin
    Cherry L Emerson Center for Scientific Computation, Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 121:5646-53. 2004
    ..Thus, the DMD method provides a viable alternative to the standard Hessian-based method and has considerable potential for the study of large systems, where the Hessian-based method is not feasible...
  29. doi request reprint Velocity map imaging of OH radical products from IR activated (CH3)2COO Criegee intermediates
    Hongwei Li
    Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104 6323, USA
    J Chem Phys 145:104307. 2016
    ..M. Kidwell et al., Nat. Chem. 8, 509 (2016)]. ..
  30. ncbi request reprint Full dimensional calculations of vibrational energies of H3O+ and D3O+
    Joel M Bowman
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, GA 30322, USA
    Spectrochim Acta A Mol Biomol Spectrosc 58:839-48. 2002
    ..These full dimensional calculations are done using the realistic, though not spectroscopically accurate, potential of Ojamae, Singer and Shavitt, and the results are compared with experiment...
  31. doi request reprint Accurate ab initio structure, dissociation energy, and vibrational spectroscopy of the F(-)-CH4 anion complex
    Gábor Czakó
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
    J Phys Chem A 112:7466-72. 2008
    ..Variational vibrational calculations have been performed for CH4 and F(-)-CH4 employing the vibrational configuration interaction (VCI) method as implemented in Multimode...
  32. ncbi request reprint Quantum studies of the vibrations in H3O2- and D3O2-
    Anne B McCoy
    Department of Chemistry, The Ohio State University, Columbus, Ohio 43210, USA
    J Chem Phys 123:64317. 2005
    ..This serves to demonstrate the power of both methods for treating this very anharmonic system. Based on the results of the MULTIMODE and DMC treatments, the extent and nature of the couplings in H3O2- and D3O2- are investigated...
  33. ncbi request reprint Roaming Dynamics in Formaldehyde-d(2) Dissociation (dagger)
    Vasiliy Goncharov
    Department of Chemistry, Wayne State University, Detroit, Michigan 48202, and Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322
    J Phys Chem A 113:15315-9. 2009
    ..Energy partitioning into molecular products was compared between photolysis of H(2)CO and D(2)CO at energies slightly above the H/D atom abstraction threshold...
  34. doi request reprint Pruning the Hamiltonian Matrix in MULTIMODE: Test for C2H4 and Application to CH3NO2 Using a New Ab Initio Potential Energy Surface
    Xiaohong Wang
    Department of Chemistry, Emory University, Atlanta Georgia 30322, United States
    J Phys Chem A 119:11632-40. 2015
    ..Diffusion Monte Carlo calculations in full dimensionality are done for the zero-point energy and wavefuction. These indicate that the torisonal motion is nearly a free-rotor in this state. ..
  35. ncbi request reprint Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface
    Yimin Wang
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 133:111103. 2010
    ..The local zero-point energy is also obtained using diffusion Monte Carlo calculations in the space of real-frequency-saddle-point normal modes, as a function of Q(im)...
  36. ncbi request reprint Collisional quenching of OD A 2Σ+ by H2: experimental and theoretical studies of the state-resolved OD X 2Π product distribution and branching fraction
    Julia H Lehman
    Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104 6323, USA
    J Chem Phys 133:164307. 2010
    ....
  37. doi request reprint Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN(.)
    Qi Yu
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States
    J Phys Chem A 119:11623-31. 2015
    ..Other VSCF/VCI energies are in good agreement with other experimentally reported ones. Both double-harmonic intensity and rigorous MULTIMODE intensity calculations show the proton-transfer fundamental has strong intensity. ..
  38. doi request reprint Transferable ab Initio Dipole Moment for Water: Three Applications to Bulk Water
    Hanchao Liu
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States
    J Phys Chem B 120:1735-42. 2016
    ..The calculated dielectric constant of liquid water at the above five temperatures is compared to experiment and is roughly 10-15% lower than experiment. ..
  39. doi request reprint Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions
    Yimin Wang
    Department of Chemistry, Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 144:114311. 2016
    ..Equilibrium structures, harmonic frequencies, and electronic dissociation energies are also reported and compared to direct ab initio results. These indicate the high fidelity of the new PESs...
  40. doi request reprint Trajectory and Model Studies of Collisions of Highly Excited Methane with Water Using an ab Initio Potential
    Riccardo Conte
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States
    J Phys Chem A 119:12304-17. 2015
    ..This observation suggests that V ↔ V energy transfer in the other direction also occurs. ..
  41. doi request reprint Quantum Local Monomer IR Spectrum of Liquid D2O at 300 K from 0 to 4000 cm(-1) Is in Near-Quantitative Agreement with Experiment
    Hanchao Liu
    Cherry L Emerson Center for Scientific Computation, Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States
    J Phys Chem B 120:2824-8. 2016
    ..The calculated spectrum is compared to the recently calculated IR spectrum of H2O, using the same method and potential energy and dipole moment surfaces, and shifts relative to that spectrum are presented and discussed. ..
  42. doi request reprint Permutationally Invariant Fitting of Many-Body, Non-covalent Interactions with Application to Three-Body Methane-Water-Water
    Riccardo Conte
    Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States
    J Chem Theory Comput 11:1631-8. 2015
    ..Several of the fitted potentials are then employed to evaluate with high accuracy the three-body contribution to the CH4-H2O-H2O binding energy and the three-body energy of three conformers of the CH4@(H2O)20 cluster. ..
  43. ncbi request reprint The dynamics of allyl radical dissociation
    Chao Chen
    Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
    J Phys Chem A 115:6797-804. 2011
    ..In the methyl elimination channel, the peak of the methyl rotational distribution is at J ≈ 12, whereas the peak of the acetylene rotational distribution is at J ≈ 28...
  44. doi request reprint Local-Monomer Calculations of the Intramolecular IR Spectra of the Cage and Prism Isomers of HOD(D2O)5 and HOD and D2O Ice Ih
    Hanchao Liu
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States
    J Phys Chem B 118:14124-31. 2014
    ..This indicates that the energies of free-OH sites are lower than the ones of H-bonded OH sites. Finally, following our earlier work on the IR spectra of H2O ice models, we present IR spectra of pure D2O and HOD. ..
  45. doi request reprint Trajectory study of energy transfer and unimolecular dissociation of highly excited allyl with argon
    Riccardo Conte
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States
    J Phys Chem A 118:7742-57. 2014
    ..Generally, rotational angular momentum has a strong influence on the dissociation dynamics, while the single collision and the type of starting isomer are less influential...
  46. doi request reprint Ab initio deconstruction of the vibrational relaxation pathways of dilute HOD in ice Ih
    Hanchao Liu
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States
    J Am Chem Soc 136:5888-91. 2014
    ..Detailed time-dependent relaxation pathways from 6-mode calculations are also given. ..
  47. doi request reprint Variational calculations of vibrational energies and IR spectra of trans- and cis-HOCO using new ab initio potential energy and dipole moment surfaces
    Yimin Wang
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States
    J Phys Chem A 117:9343-52. 2013
    ..The vibrational IR spectrum for zero total angular momentum is also reported for the trans and cis fundamentals and selected overtone and combination states with significant oscillator strength. ..
  48. ncbi request reprint Classical trajectory study of energy transfer in collisions of highly excited allyl radical with argon
    Riccardo Conte
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States
    J Phys Chem A 117:14028-41. 2013
    ..The impact of highly efficient collisions in the energy transfer process is examined. ..
  49. doi request reprint A practical method to avoid zero-point leak in molecular dynamics calculations: application to the water dimer
    Gábor Czakó
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 132:164103. 2010
    ..Radial distribution functions are also calculated using constrained quasiclassical and standard classical molecular dynamics at low temperature and at 300 K and compared to rigorous quantum path integral calculations...
  50. pmc Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface
    Gábor Czakó
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA
    Proc Natl Acad Sci U S A 109:7997-8001. 2012
    ..Our theory confirms what was proposed experimentally: The mechanistic origin of the vibrational enhancement is that the CH-stretching excitation enlarges the reactive cone of acceptance...
  51. pmc Intersystem crossing and dynamics in O(3P) + C2H4 multichannel reaction: experiment validates theory
    Bina Fu
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, GA 30322, USA
    Proc Natl Acad Sci U S A 109:9733-8. 2012
    ..The agreement between experimental and theoretical functions is excellent, implying that theory has reached the capability of describing complex multichannel nonadiabatic reactions...
  52. ncbi request reprint Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE
    Stuart Carter
    Department of Chemistry, University of Reading, RG6 2AD, EnglandDepartment of Chemistry, Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USALaboratoire de Chimie Theorique, Universite Marne la Vallee, Champs sur Marne F 774250, FranceDipartimento di Chimica Fisica ed Inorganica, Universita de Bologna, Viale Risorgimento 4, Bologna 40136, Italy
    J Chem Phys 131:224106. 2009
    ..Detailed comparisons are made with experimental results from a fit to relative data for H(2)CS and absolute intensities from the HITRAN database for H(2)CO...
  53. doi request reprint Communication: quasiclassical trajectory calculations of correlated product-state distributions for the dissociation of (H2O)2 and (D2O)2
    Gábor Czakó
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 135:151102. 2011
    ..Diffusion Monte Carlo computations are performed for (D(2)O)(2) providing an accurate zero-point energy of 7247 cm(-1), and thus, a benchmark D(0) of 1244 ± 5 cm(-1)...
  54. doi request reprint Quasiclassical trajectory study of the postquenching dynamics of OH A 2Σ+ by H2/D2 on a global potential energy surface
    Bina Fu
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 133:164306. 2010
    ..The vibrational state distributions of H(2)O and HOD (although not measured by experiment) are also presented...
  55. ncbi request reprint Accurate ab initio and "hybrid" potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer
    Alex Shank
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 130:144314. 2009
    ..Huang, B. J. Braams, and J. M. Bowman, J. Phys. Chem. A 110, 445 (2006)]...
  56. ncbi request reprint Three-state trajectory surface hopping studies of the photodissociation dynamics of formaldehyde on ab initio potential energy surfaces
    Bina Fu
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Am Chem Soc 133:7957-68. 2011
    ..The roaming pathway leading to low rotational distribution of CO and high vibrational population of H(2) is observed in the present calculations...
  57. doi request reprint Calculations of the IR spectra of bend fundamentals of (H2O)n=3,4,5 using the WHBB_2 potential and dipole moment surfaces
    Yimin Wang
    Cherry L Emerson Center for Scientific Computation, Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
    Phys Chem Chem Phys 18:24057-62. 2016
    ..The calculations provide energies and intensities of the hydrogen-bonded OH stretches and these are also presented and briefly discussed. ..
  58. doi request reprint Mode-specific tunneling in the unimolecular dissociation of cis-HOCO to H + CO2
    Xiaohong Wang
    Department of Chemistry, Emory University, Atlanta Georgia 30322, United States
    J Phys Chem A 118:684-9. 2014
    ..The present results are also consistent with the interpretation of the tunneling of cis-HOCO to H + CO2 seen in recent experiments. ..
  59. doi request reprint Communication: MULTIMODE calculations of low-lying vibrational states of NO3 using an adiabatic potential energy surface
    Zahra Homayoon
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 303221, USA
    J Chem Phys 141:161104. 2014
    ..The state at 1493 cm(-1) is assigned as v3 + v4, which is also in agreement with the vibronic analysis and some experiments. Vibrational energies for (15)NO3 are also presented and these are also in good agreement with experiment. ..
  60. doi request reprint CH stretching excitation steers the F atom to the CD bond in the F + CHD3 reaction
    Gábor Czakó
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
    J Am Chem Soc 131:17534-5. 2009
    ..This explains the unexpected results of a recent crossed molecular beam experiment...
  61. ncbi request reprint Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interaction
    Arindam Chakraborty
    Department of Chemistry, University of Minnesota, Minneapolis 55455 0431, USA
    J Chem Phys 121:2071-84. 2004
    ..The harmonic oscillator, rigid-rotator approximation is in error by a factor of 2.3 at 300 K, but we also propose a separable-rotation approximation that is accurate within 2% from 100 to 1000 K...
  62. doi request reprint Two Pathways for Dissociation of Highly Energized syn-CH3CHOO to OH Plus Vinoxy
    Xiaohong Wang
    Department of Chemistry, Emory University, Atlanta Georgia 30322, United States
    J Phys Chem Lett 7:3359-64. 2016
    ..The new prompt path reveals a distinctly different translational energy and internal energy distributions of products compared to the known path through VHP. ..
  63. doi request reprint Isolating the spectral signature of H3O(+) in the smallest droplet of dissociated HCl acid
    John S Mancini
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA
    Phys Chem Chem Phys 17:6222-6. 2015
    ..These predictions point out the complexity of the SIP spectrum and offer guidelines for experiment. The energies of the HCl stretch fundamentals for three minima of the undissociated HCl(H2O)4 cluster are also reported. ..
  64. doi request reprint Diffusion Monte Carlo calculations of zero-point structures of partially deuterated isotopologues of H7(+)
    Chen Qu
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States
    J Phys Chem B 118:8221-6. 2014
    ..Three transition states related to the isomerization were identified, two of which have not been reported previously. The corresponding reaction paths were also determined...
  65. doi request reprint A new many-body potential energy surface for HCl clusters and its application to anharmonic spectroscopy and vibration-vibration energy transfer in the HCl trimer
    John S Mancini
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States
    J Phys Chem A 118:7367-74. 2014
    ..The optimized geometries are found to be in agreement with those of previous ab initio studies and the tetramer's anharmonic frequencies are computed within 11 cm(-1) of experiment...
  66. doi request reprint Anharmonic rovibrational calculations of singlet cyclic C4 using a new ab initio potential and a quartic force field
    Xiaohong Wang
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 139:224302. 2013
    ..The spectroscopic constants of (12)C4 and two C2v-symmetry, single (13)C-substituted isotopologues are presented, which may help identification of cyclic C4 in future experimental analyses or astronomical observations. ..
  67. doi request reprint On-the-fly ab intito calculations of anharmonic vibrational frequencies: local-monomer theory and application to HCl clusters
    John S Mancini
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 139:164115. 2013
    ..Comparisons of the theoretical frequencies are made to previous experiments. We find the method to be an effective and computationally efficient approach to compute anharmonic frequencies. ..
  68. doi request reprint Mode-specific tunneling using the Qim path: theory and an application to full-dimensional malonaldehyde
    Yimin Wang
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 139:154303. 2013
    ..We also verify the failure of simple VA theory for modes that show large enhancement of tunneling. ..
  69. doi request reprint Vibrational analysis of an ice Ih model from 0 to 4000 cm(-1) using the ab initio WHBB potential energy surface
    Hanchao Liu
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
    J Phys Chem B 117:10046-52. 2013
    ..Full deuteration is also considered, and the vibrational density of states is again compared to experiment, where good agreement is found...
  70. ncbi request reprint Three-state surface hopping calculations of acetaldehyde photodissociation to CH3 + HCO on ab initio potential surfaces
    Bina Fu
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    Faraday Discuss 157:27-39; discussion 113-40. 2012
    ..This is shown to be a serious issue for this branching ratio and one of several methods considered to deal with this issue is shown to give satisfactory results...
  71. doi request reprint Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P(3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions
    Gábor Czakó
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 136:044307. 2012
    ....
  72. ncbi request reprint Coupled-monomers in molecular assemblies: Theory and application to the water tetramer, pentamer, and ring hexamer
    Yimin Wang
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 136:144113. 2012
    ..The general approach to obtain coupling constants is illustrated for the ring hexamer, where new fundamental energies are reported. Other, more rigorous approaches are suggested but not implemented...
  73. ncbi request reprint The water hexamer: cage, prism, or both. Full dimensional quantum simulations say both
    Yimin Wang
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Am Chem Soc 134:11116-9. 2012
    ..This is largely consistent with the available experimental data and, in particular, with very recent measurements of broadband rotational spectra of the water hexamer recorded in supersonic expansions...
  74. doi request reprint Quasiclassical trajectory calculations of correlated product distributions for the F + CHD3(v1 = 0, 1) reactions using an ab initio potential energy surface
    Gábor Czakó
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 131:244302. 2009
    ....
  75. ncbi request reprint Communications: Classical trajectory study of the postquenching dynamics of OH A (2) summation operator(+) by H(2) initiated at conical intersections
    Eugene Kamarchik
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USADepartment of Chemistry, University of Southern California, Los Angeles, California 90089, USA
    J Chem Phys 132:091102. 2010
    ..The calculated H(2) rovibrational distributions (not measured experimentally) are also presented...
  76. doi request reprint Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F + CHD3 reaction
    Gábor Czakó
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 133:131101. 2010
    ..The reactant state-specific QCT calculations predict that the v(5)(e) bending mode excitation is the most efficient to drive the reaction and the v(6)(e) and v(5)(e) modes enhance the DF and HF channels, respectively...
  77. doi request reprint An ab initio spin-orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions
    Gábor Czakó
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA
    Phys Chem Chem Phys 13:8306-12. 2011
    ..The inclusion of the SO correction in the PES does not change the product state distributions...
  78. ncbi request reprint Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters
    Yimin Wang
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
    J Chem Phys 134:154510. 2011
    ..Comparisons of the spectra are made with previous ab initio harmonic and empirical potential calculations and available experiments...
  79. doi request reprint Communication: rigorous calculation of dissociation energies (D0) of the water trimer, (H2O)3 and (D2O)3
    Yimin Wang
    Department of Chemistry and Cherry L Emerson for Scientific Computation, Emory University, 1515 Dickey Drive, Atlanta, Georgia 30322, USA
    J Chem Phys 135:131101. 2011
    ..The results have estimated uncertainties of 20 and 30 cm(-1) for the monomer plus dimer and three monomer of dissociation channels, respectively...
  80. doi request reprint Dynamics of the reaction of methane with chlorine atom on an accurate potential energy surface
    Gábor Czakó
    Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA
    Science 334:343-6. 2011
    ....
  81. doi request reprint Roaming radicals
    Joel M Bowman
    Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
    Annu Rev Phys Chem 62:531-53. 2011
    ..Evidence is presented to suggest that the two pathways may originate from a single, but highly complicated, dividing surface. Other examples of unusual reaction dynamics are also reviewed...
  82. ncbi request reprint The vibrational levels of ammonia
    Céline Léonard
    Department of Chemistry, University of Cambridge, UK
    Spectrochim Acta A Mol Biomol Spectrosc 58:825-38. 2002
    ..Chem. Phys. 72 (1980) 99) within the MULTIMODE code. All three approaches give similar energies for the vibrational energies of ammonia, and these agree with experiment to within 15 cm(-1) for the fundamental vibrations...