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 Predictive theory for hydrogen atom-hydrocarbon radical association kinetics
    Lawrence B Harding
    Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
    J Phys Chem A 109:4646-56. 2005
  3. ncbi request reprint On the combination reactions of hydrogen atoms with resonance-stabilized hydrocarbon radicals
    Lawrence B Harding
    Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
    J Phys Chem A 111:3789-801. 2007
  4. doi request reprint Kinetics of CH + N2 revisited with multireference methods
    Lawrence B Harding
    Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439, USA
    J Phys Chem A 112:522-32. 2008
  5. doi 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
  6. 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
  7. ncbi request reprint Secondary kinetics of methanol decomposition: theoretical rate coefficients for 3CH2 + OH, 3CH2 + 3CH2, and 3CH2 + CH3
    Ahren W Jasper
    Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
    J Phys Chem A 111:8699-707. 2007
  8. 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
  9. 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
  10. doi request reprint Experimental and theoretical investigation of the self-reaction of phenyl radicals
    Robert S Tranter
    Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439, USA
    J Phys Chem A 114:8240-61. 2010

Collaborators

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

Detail Information

Publications13

  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 Predictive theory for hydrogen atom-hydrocarbon radical association kinetics
    Lawrence B Harding
    Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
    J Phys Chem A 109:4646-56. 2005
    ..In contrast, for the unsaturated radicals, the H + C6H5 and H + C10H7 high-pressure association rate coefficients are nearly identical to that for H + C2H3...
  3. ncbi request reprint On the combination reactions of hydrogen atoms with resonance-stabilized hydrocarbon radicals
    Lawrence B Harding
    Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
    J Phys Chem A 111:3789-801. 2007
    ..Predictions are also made for the combinations with triplet propargylene, CH2CCCH, CH3CCCH2, CH2CHCCH2, CH3CHCCH, cyclic-C4H5, CH2CCCCH, and CHCCHCCH...
  4. doi request reprint Kinetics of CH + N2 revisited with multireference methods
    Lawrence B Harding
    Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439, USA
    J Phys Chem A 112:522-32. 2008
    ..The present predictions for the rate coefficients resolve the discrepancy between prior theory and very recent experimental measurements...
  5. doi 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...
  6. 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...
  7. ncbi request reprint Secondary kinetics of methanol decomposition: theoretical rate coefficients for 3CH2 + OH, 3CH2 + 3CH2, and 3CH2 + CH3
    Ahren W Jasper
    Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
    J Phys Chem A 111:8699-707. 2007
    ..The geometric mean rule is found to predict the cross-combination rate coefficients for the (3)CH(2) + OH and (3)CH(2) + CH(3) reactions to better than 20%, with a larger (up to 50%) error for the CH(3) + OH reaction...
  8. 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%. ..
  9. 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...
  10. doi request reprint Experimental and theoretical investigation of the self-reaction of phenyl radicals
    Robert S Tranter
    Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439, USA
    J Phys Chem A 114:8240-61. 2010
    ..The theoretical predictions are used as a guide in the development of a model for the phenyl iodide pyrolysis that accurately reproduces the observed laser schlieren profiles over the full range of the observations...
  11. doi request reprint Comment on "A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states" [J. Chem. Phys. 142, 124312 (2015)]
    Lawrence B Harding
    Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
    J Chem Phys 143:167101. 2015
    ..As a result, this new pathway is not expected to compete significantly with the well-known dioxirane pathways for the decomposition of the Criegee intermediate. ..
  12. 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. ..
  13. doi 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...