Use of Gaussian Functions in the Calculation of Wavefunctions for Small Molecules. II. The Ammonia Molecule
β Scribed by Reeves, C. M.; Harrison, M. C.
- Book ID
- 117998585
- Publisher
- American Institute of Physics
- Year
- 1963
- Tongue
- English
- Weight
- 683 KB
- Volume
- 39
- Category
- Article
- ISSN
- 0021-9606
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract A set of programs has been developed to calculate molecular spinβorbit interaction with Gaussianβtype wavefunctions in connection with the popular GAUSSIAN 76 program. The spinβorbit contributions to the fine structure of O~2~ (__X__^3^β~__g__~^β^), NH (__X__^3^β^β^), and CH~2~ (__X__^3
Isotropic and anisotropic hypertlne splitting constants have been calculated for the \*2 states of BeH, MgH, CN, and CP. All wavefunctions were calculated numerically using our partial-wave procedure. Spin polarization has been introduced with selected single excitations from the restricted Hartree-