The theoretical many-body structure of the exact effective valence-shell hamiltonian (Xv-) is analyzed to derive experi-mentaIIy observable values of many-electron effective interactions for the [ 2s, 2p] Xv of N, 0, and F, and the [2p 3 JP of F. Unique experimentaI vaIues are presented for four-, f
Generalized perturbation theory of effective valence shell hamiltonians
β Scribed by Maurice G. Sheppard; Karl F. Freed; Michael F. Herman; Danny L. Yeager
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 588 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Elatronic states of the 0: ion are evaluated by diagonalization of the exact effective valence shell Hamiltonian Hy which has been previously calculated for 02 \_ The present calculations are then essentially complete valence shell conr?guration interaction calculations using the Same orbitals as fo
Various forms of multi-reference perturbation theory, including our recently suggested 'invariant' form are compared for some diatomic supermolecules. While the 'invariant' zeroth-order Hamiltonian is not the direct sum of the zeroth-order fragment Hamiltonians, the size consistency errors in the fi
Wave-operator equations associated with the determination of effective Hamiltonians are generally solved by perturbation methods. However, it is well known that for most actual systems the standard Rayleigh-Schrodinger and Brillouin-Wigner series either converge slowly or diverge. One way how to dea
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