Lawrence B Harding

Summary

Affiliation: Argonne National Laboratory
Country: USA

Publications

  1. ncbi 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 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 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. ncbi 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
  5. ncbi 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
  • James K Parker
  • Yuri Georgievskii
  • Louis J Stief
  • Fred L Nesbitt
  • Walter A Payne
  • Regina J Cody

Detail Information

Publications5

  1. ncbi 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 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 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. ncbi 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...
  5. ncbi 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...