ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Absolute rate theory (ART) was applied to a series of reactions of the type A+BC → AB+C containing H, F, HF, H2, and F2, trans-cis isomerization of dideuteroethylene, and processes H + CH4 → H2 + CH3 and H′+CH4 → H′CH3 + H. Geometries and energies of activated complexes were taken from the best ab initio studies reported in the literature in which at least a DZ + P basis set was used and a large portion of the correlation energy was included. Vibrational frequencies needed for the zero-point energies and vibrational partition functions were estimated from the reported potential surfaces (HHF and HFF) or evaluated from SCF 4-31G calculations (HFH, FHF, twisted C2H4, and CH5 complexes). Compatability of calculated rate constants with the experimental data was examined.
Additional Material:
39 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560160205
