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-
Calculation of the potential constants of diatomic molecules by numerical differentiation methods
β Scribed by V. P. Morozov; G. I. Bezverkhnyaya
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1980
- Tongue
- English
- Weight
- 404 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0022-4766
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract Applying an extended form of the Mulliken approximation and a monopole approximation for the Coulomb integrals the HartreeβFock nonorthogonal energy expression is decoupled. Thus, the total energy splits into a sum of oneβelectron increments. The increments are minimized directly with r
A numerical algorithm of the Dunham method for the solution of the rovibrational Schrodinger equation is proposed. It uses a new quasi- ## αΈ¦ermitian method of constructing the optimal approximate polynomial for the tabularly defined potential curve of a diatomic molecule obtained from an ab initi