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Estimation of higher-order correlation effects on the potential energy surface for the F+H2 reaction in the saddle point vicinity.
- Source :
-
Journal of Chemical Physics . 2/15/1987, Vol. 86 Issue 4, p2443. 2p. - Publication Year :
- 1987
-
Abstract
- Reports on large-scale electronic structure calculations of the potential energy surface for the F + H[sub2]→HF + H reaction, with emphasis on the saddle point region. Steps involved in the energy calculation; Bend potential basis as a function of bond angle in degrees.
- Subjects :
- *ELECTRONIC structure
*POTENTIAL energy surfaces
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 86
- Issue :
- 4
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 7630135
- Full Text :
- https://doi.org/10.1063/1.452094