Ab initio calculation of spin-orbit coupling constants for gaussian lobe and gaussian-type wave functions
โ Scribed by Abegg, P.W.
- Book ID
- 120625669
- Publisher
- Taylor and Francis Group
- Year
- 1975
- Tongue
- English
- Weight
- 815 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0026-8976
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
## Abstract A set of programs has been developed to calculate molecular spinโorbit interaction with Gaussianโtype wavefunctions in connection with the popular GAUSSIAN 76 program. The spinโorbit contributions to the fine structure of O~2~ (__X__^3^โ~__g__~^โ^), NH (__X__^3^โ^โ^), and CH~2~ (__X__^3
## Abstract The magnetic susceptibility and screening constant tensors are calculated using an __ab initio__ finite perturbation SCF method, with gauge invariant Gaussian orbitals. The isoelectronic BH BeH^โ^, and CH^+^ molecules have been studied. The calculated values for BH are relatively differ
## Abstract It is shown that gauge terms can be introduced into the Gaussian functions used as the basis functions for an __ab initio__ calculation of the energy of a molecule in the presence of a uniform magnetic field so that all the integrals become independent of the origin of the vector potent