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
The Absence of a Barrier in the Theoretical Potential Energy Surface for the Reaction of Hydride with Hydrogen Fluoride
β Scribed by Ritchie, Calvin D.; King, H. F.
- Book ID
- 126061399
- Publisher
- American Chemical Society
- Year
- 1966
- Tongue
- English
- Weight
- 272 KB
- Volume
- 88
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
Accurate ab initio computations have been carried out on the minima and saddle points involved in the dynamics of the reaction of P+ with water using a slightly modified version of G 1 and G2 theories (J. Chem. Phys. 94 ( 199 1) 43 1 S ). In addition, an approximate classical trajectory method and R
Ab initio calculations at the Hartree-Fock, MP2 and MP4 levels were performed to find structures of the equilibrium and transition states and the reaction energies and energies of activation of several competing reaction pathways of O (3P)+CH3SH. A 6-31G\* basis set was used in all calculations. The