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
Ab initio potential energy surfaces for the reactions of atomic carbon with molecular hydrogen
β Scribed by R.J. Blint; M.D. Newton
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 731 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Optimised geometries and harmonic vibrational frequencies for possible products and intermediates of the reaction of BH2 with NO, calculated at the HF/6-31G\* level of theory, are presented. Energies calculated using these optimised geometries at the HF, MP2 and MP4SDQ levels of theory are given.
A colhear potcnti.d cncrgy surfxw far the re.wtion bctlsecn h> drogen fltrondc and the 11~ dridc ton is obtancd using MC SCF xxx~efuncxions. The form of the calculated surf&x in the entrance 2nd exit channels is compxcd to that obtained using muItipole expansions. The location of an avotdcd crossing
## Abstract The potential energy surface for the reaction of the groundβstate carbon atom [C(^3^P~j~)] with the propargyl radical [HCCCH~2~(X^2^B~1~)] is investigated using the G2M(RCC,MP2) method. Numerous local minima and transition states for various isomerization and dissociation pathways of do
Preliminary results of ab initio unrcstiictcd Hnrtree-Fock calculations for the potential enerfiy surfact for the reaction N' + Hz + Nil+ + H ae reported. For the collinear approach of Nf to Hz, the 3 - x surface has no activation barrier and has a shallow well (n. 1 eV). For perpendicular approach