Electrical anharmonicities of diatomic molecules
β Scribed by Nathan Jacobi
- Publisher
- Elsevier Science
- Year
- 1967
- Tongue
- English
- Weight
- 275 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0022-2852
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π SIMILAR VOLUMES
Four alternatives are compared for estimating vibrational anharmonicity constants without explicitly calculating the expensive fourth derivatives of the potential curves. In the first, semiempirical approach, fourth derivatives for 53 diatomic molecules are estimated from ab initio second and third
## Abstract The restricted SCF (singleβconfiguration SCF) and MCSCF (multiconfiguration SCF) calculations are performed to compute the groundβstate electric dipole moments of four pairs of diatomic moleculesβ(1) CO and BF; (2) SiO and AlF; (3) CS and BCl; and (4) SiS and AlClβat a number of internu