Three-Dimensional Ab Initio Potential Energy Surface for H–CO( X̃ 2A ′)
✍ Scribed by Song, Lei; van der Avoird, Ad; Groenenboom, Gerrit C.
- Book ID
- 120215206
- Publisher
- American Chemical Society
- Year
- 2013
- Tongue
- English
- Weight
- 969 KB
- Volume
- 117
- Category
- Article
- ISSN
- 1089-5639
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An ab initio MP4 study has been made of the potential energy surface of the H + OCS reaction. Minima and saddle points leading to formation of OH +CS or SH + CO were found. Stationary points were located using the 6-31 G# basis set at the ROHF and UMP2 levels of theory, with energy refinements at th
Potential enera surfaces for the grotmd and excited state interactions of Hz with H$ have been c&x&ted using SCF and CI techniques. Six geometries have been studied, in which the Hz and G bond lengths were restricted to their eqtii mm values, and t3e intermolecular Hz-G distance was varied from 05 t