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Invited Article
Phys. Chem. Chem. Phys., 2007, 9, 4055 - 4070, DOI: 10.1039/b705390h
Ab initio methods for reactive potential surfaces
Lawrence B. Harding, Stephen J. Klippenstein and Ahren W. Jasper
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 + CH3
CH4, CH3 + CH3 C2H6, H + HCO H2CO and CH3 + HCO CH3CHO, three abstraction reactions, H + HO2 H2 + O2, H + HCO H2 + CO and CH3 + HCO CH4 + CO, a radical–molecule addition, H + HCCH C2H3, and two molecular decompositions, H2CO H2 + CO and CH3CHO CH4 + CO. The electronic structure methods used are DFT, MP2, CCSD(T), QCISD(T), CASSCF, CASPT2, and CAS+1+2+QC.
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