## Abstract In the spirit of LΓΆwdin's extended HF scheme, an SCF method for the description of the molecular ground state, based on complex molecular orbitals, is developed. As a special case the method of parity mixing in orbitals is formulated. A calculational procedure for solving derived secula
Relaxation of the molecular orbitals in palladium complexes
β Scribed by A. A. Voityuk; L. N. Mazalov
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1982
- Tongue
- English
- Weight
- 519 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0022-4766
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π SIMILAR VOLUMES
Numerical analysis revealed that the closed-shell complex molecular-orbital (CMO) wavefunctron. which describesa signifrcant part of the electron correlation in molecules, may be transformed mto a very simple pairing form. This feature of the CM0 method IS essential for developmg an efficient compl
Ab IN:IO LCAO UO SCI' calcularions habe been pertormed on CO znd Nz Smgle-orbttal relaxtlon energy conu~butlons obtxncd by means of molecular orbttals wth Mierent locahzat~on character are compared Althou\_eh satisfactory agreement x%tth duectiy calculated relaxation enzrgx has been found m all cast