Lawrence B Harding

Summary

Affiliation: Argonne National Laboratory
Country: USA

Publications

  1. ncbi request reprint Direct measurement and theoretical calculation of the rate coefficient for Cl+CH3 in the range from T=202-298 K
    James K Parker
    Solar System Exploration Division, NASA Goddard Space Flight Center, Greenbelt, Maryland 20771, USA
    J Phys Chem A 111:1015-23. 2007
  2. ncbi request reprint Ab initio methods for reactive potential surfaces
    Lawrence B Harding
    Chemistry Division, Argonne National Laboratory, Argonne, IL 60439, USA
    Phys Chem Chem Phys 9:4055-70. 2007
  3. ncbi request reprint Roaming radical kinetics in the decomposition of acetaldehyde
    Lawrence B Harding
    Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
    J Phys Chem A 114:765-77. 2010
  4. doi request reprint Predictive theory for the addition and insertion kinetics of 1CH2 reacting with unsaturated hydrocarbons
    Daniela Polino
    Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
    J Phys Chem A 117:12677-92. 2013
  5. ncbi request reprint Separability of tight and roaming pathways to molecular decomposition
    Lawrence B Harding
    Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
    J Phys Chem A 116:6967-82. 2012
  6. doi request reprint Rate constant and branching fraction for the NH2 + NO2 reaction
    Stephen J Klippenstein
    Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
    J Phys Chem A 117:9011-22. 2013
  7. ncbi request reprint Statistical theory for the kinetics and dynamics of roaming reactions
    Stephen J Klippenstein
    Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
    J Phys Chem A 115:14370-81. 2011

Collaborators

  • Stephen J Klippenstein
  • Daniela Polino
  • Yuri Georgievskii
  • James K Parker
  • Paul Marshall
  • Huanzhen Hu
  • Yide Gao
  • Peter Glarborg
  • Fred L Nesbitt
  • Walter A Payne
  • Louis J Stief
  • Regina J Cody

Detail Information

Publications7

  1. ncbi request reprint Direct measurement and theoretical calculation of the rate coefficient for Cl+CH3 in the range from T=202-298 K
    James K Parker
    Solar System Exploration Division, NASA Goddard Space Flight Center, Greenbelt, Maryland 20771, USA
    J Phys Chem A 111:1015-23. 2007
    ..The high-pressure limiting rate coefficient from the RRKM calculations is k2=6.0x10(-11) cm3 molecule-1 s-1, independent of temperature in the range from 200 to 300 K...
  2. ncbi request reprint Ab initio methods for reactive potential surfaces
    Lawrence B Harding
    Chemistry Division, Argonne National Laboratory, Argonne, IL 60439, USA
    Phys Chem Chem Phys 9:4055-70. 2007
    ..The electronic structure methods used are DFT, MP2, CCSD(T), QCISD(T), CASSCF, CASPT2, and CAS+1+2+QC...
  3. ncbi request reprint Roaming radical kinetics in the decomposition of acetaldehyde
    Lawrence B Harding
    Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
    J Phys Chem A 114:765-77. 2010
    ..The prediction for the ratio of the tight to roaming contributions to the molecular channel also agrees well with results extracted from recent experimental and experimental/theoretical photodissociation studies...
  4. doi request reprint Predictive theory for the addition and insertion kinetics of 1CH2 reacting with unsaturated hydrocarbons
    Daniela Polino
    Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
    J Phys Chem A 117:12677-92. 2013
    ..The predicted rate constants, which cover the range from 200 to 2000 K, are found to be in excellent agreement with the available experimental data, with a maximum observed discrepancy of about 40%. ..
  5. ncbi request reprint Separability of tight and roaming pathways to molecular decomposition
    Lawrence B Harding
    Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
    J Phys Chem A 116:6967-82. 2012
    ..Overall, our calculations suggest that roaming and tight mechanisms are generally separable over broad ranges of energy covering most kinetically relevant regimes...
  6. doi request reprint Rate constant and branching fraction for the NH2 + NO2 reaction
    Stephen J Klippenstein
    Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
    J Phys Chem A 117:9011-22. 2013
    ..3 × 10(-6)(T/K)(-2.191) exp(-229 K/T) cm(3) molecule(-1) s(-1) and k1b = 1.5 × 10(-12)(T/K)(0.032) exp(761 K/T) cm(3) molecule(-1) s(-1), in good agreement with experiment, and we recommend these rate coefficients for use in modeling. ..
  7. ncbi request reprint Statistical theory for the kinetics and dynamics of roaming reactions
    Stephen J Klippenstein
    Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
    J Phys Chem A 115:14370-81. 2011
    ..Overall, the statistical theory based kinetic analysis is found to provide a useful framework for interpreting the factors that determine the significance of roaming pathways in varying chemical environments...