The third-order ab initio effective valence shell hamiltonran of quasi-degenerate many-body perturbation theory is calculated for the vaience state potential curves of CH and CH" simultaneously. The results are in accord with experiment and configuration interaction calculations, and they have appli
Ab initio and semiempirical estimates of PN valence state interactions
β Scribed by Richard A Gottscho; Robert W Field; H Lefebvre-Brion
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 696 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0022-2852
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π SIMILAR VOLUMES
The second-order ab initio effective valence shell Hamiltonian of quasi-degenerate many-body perturbation theory has been used to determine the valence state potential energy curves of SH and SH +. The calculated spectroscopic constants of various valence states are in good agreement with those of e
7he n = 2 effecthe valence shell hamiltonian, %", of carbon is evahated through second order using 3P Hartree-Fock orbit&s (5s4p) with added d functions to provide resuIts within a few percent of the spd convergence limits. The c&u-I&xl%?' is employed to evaluate then = 2 valence states of C, C, C'.