Ab initio calculation of anharmonic constants for a transition state, with application to semiclassical transition state tunneling probabilities
β Scribed by William H. Miller; Rigoberto Hernandez; Nicholas C. Handy; Dylan Jayatilaka; Andrew Willetts
- Book ID
- 107734941
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 503 KB
- Volume
- 172
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
## Abstract Ab initio molecular orbital calculations have been performed on the transition state for the addition of methyl radical to twelve vinyl monomers using the SV 3β21G basis set. A linear relationship has been found between the calculated energies of activation and previously calculated ene
Spin-orbit MRD-CI calculations have been carried out for the potential energy surfaces of the seven lowest-lying electronic states of the BiOH molecule by employing relativistic effective core potentials. The HBiO isomer is found to be 4020 cm 01 less stable because of its inability to form multiple