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Generalized perturbation theory of effective valence shell hamiltonians

✍ 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

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πŸ“œ SIMILAR VOLUMES


Effective many-body interactions in exac
✍ Maurice G. Sheppard; Karl F. Freed πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science 🌐 English βš– 594 KB

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

Test of transferability in the exact eff
✍ John J. Oleksik; Toshikazu Takada; Karl F. Freed πŸ“‚ Article πŸ“… 1985 πŸ› Elsevier Science 🌐 English βš– 376 KB

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

Construction of open shell perturbation
✍ E.R. Davidson πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 541 KB

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

Convergence studies in the theory of eff
✍ Philippe Durand; Ivana PaidarovΓ‘ πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English

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

Ab initio effective valence shell hamilt
✍ Hosung Sun; Karl F. Freed πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science 🌐 English βš– 770 KB

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