Configuration interaction and spin-orbit coupling in the Fox-Herzberg system of C2
β Scribed by J.L. Hardwick; D.H. Winicur
- Book ID
- 107802388
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 838 KB
- Volume
- 115
- Category
- Article
- ISSN
- 0022-2852
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π SIMILAR VOLUMES
## Abstract We present a method for the analytical evaluation of the molecular energy gradient for a semiempirical configuration interaction (CI) wavefunction, taking into account the spinβorbit coupling. We show how to proceed in the simplest case where all the wavefunctions belonging to the CI su
## Abstract Formulas for the calculation of matrix elements of the simplified operator of the spinβorbit interaction for the configuration __n__~1~__l__^__N__^__n__~2~__l__ are deduced for the case when radial orbitals are nonorthogonal. The coefficients of the radial integrals are tabulated for th