Fitting an ab initio HF–HF potential surface
✍ Scribed by Alexander, Millard H.
- Book ID
- 127329478
- Publisher
- American Institute of Physics
- Year
- 1976
- Tongue
- English
- Weight
- 771 KB
- Volume
- 65
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.432934
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📜 SIMILAR VOLUMES
## Abstract __Ab initio__ valence bond calculations for the ground and excited states of HF and HF^+^ are presented. Total energies, equilibrium geometries, dissociation energies, dipole moments, and spectroscopic constants for HF and HF^+^ have been calculated. The photoelectron spectrum of HF has
Large basis set gaussian orbital SCF-MO calculations including geometry optimization are reported for the hydrogen bonded complex oxirane...HF. R,(O... H) is predicted to be 181.2 pm, D,(O... H) is predicted to be 34.6 kJ mol-1 and the change in dipole moment on complex formation is predicted to be