Joel M Bowman

Summary

Affiliation: Emory University
Country: USA

Publications

  1. 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
  2. ncbi 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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

Collaborators

Detail Information

Publications46

  1. 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...
  2. ncbi 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...
  3. 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...
  4. 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
  5. 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...
  6. 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...
  7. 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
    ....
  8. 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...
  9. 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...
  10. 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...
  11. 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).]...
  12. 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...
  13. 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...
  14. 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...
  15. doi 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. ..
  16. 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...
  17. 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...
  18. 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...
  19. ncbi 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...
  20. ncbi 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)...
  21. 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...
  22. ncbi 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...
  23. 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...
  24. 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)]...
  25. 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...
  26. 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. ..
  27. 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. ..
  28. 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. ..
  29. 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...
  30. 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...
  31. 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...
  32. ncbi 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
    ....
  33. 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...
  34. ncbi 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
    ....
  35. 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...
  36. ncbi 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...
  37. 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...
  38. ncbi 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...
  39. 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...
  40. ncbi 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
    ....
  41. ncbi 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...
  42. 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...
  43. 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)...
  44. ncbi 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...
  45. 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
    ....
  46. 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...