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Phys Chem Chem Phys. 2007 Aug 21;9(31):4055-70. Epub 2007 Jun 6.

Ab initio methods for reactive potential surfaces.

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  • 1Chemistry Division, Argonne National Laboratory, Argonne, IL 60439, USA. harding@anl.gov

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.

PMID:
17687458
[PubMed - indexed for MEDLINE]
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