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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 31(9), p. 4055

DOI: 10.1039/b705390h

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Ab initio methods for reactive potential surfaces

Journal article published in 2007 by Lawrence B. Harding, Stephen J. Klippenstein ORCID, Ahren W. Jasper
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Case studies of ten reactions using a variety of standard electronic structure methods are presented. These case studies are used to illustrate the usefulness and shortcomings of these standard methods for various classes of reactions. Limited comparisons with experiment are made. The reactions studied include four radical-radical combinations, H + CH(3)--> CH(4), CH(3) + CH(3)--> C(2)H(6), H + HCO --> H(2)CO and CH(3) + HCO --> CH(3)CHO, three abstraction reactions, H + HO(2)--> H(2) + O(2), H + HCO --> H(2) + CO and CH(3) + HCO --> CH(4) + CO, a radical-molecule addition, H + HCCH --> C(2)H(3), and two molecular decompositions, H(2)CO --> H(2) + CO and CH(3)CHO --> CH(4) + CO. The electronic structure methods used are DFT, MP2, CCSD(T), QCISD(T), CASSCF, CASPT2, and CAS+1+2+QC.