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
✦ LIBER ✦
New ab initio potential energy surfaces for the F+H[sub 2] reaction
✍ Scribed by Li, Guoliang; Werner, Hans-Joachim; Lique, François; Alexander, Millard H.
- Book ID
- 121247197
- Publisher
- American Institute of Physics
- Year
- 2007
- Tongue
- English
- Weight
- 486 KB
- Volume
- 127
- Category
- Article
- ISSN
- 0021-9606
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