An approximate diatomics in molecules formulation of generalized valence bond theory
The slow computational speed of the generalized valence bond perfect pairing method (GVB-PP) has been an impediment to its routine use. We have addressed this problem by employing a diatomics in molecules Hamiltonian derived from a second quantization perturbation approach. This results in all three...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 29(2008), 4 vom: 01. März, Seite 497-504 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2008
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Ethylenediamines Manganese 42Z2K6ZL8P disalicylaldehyde ethylenediamine 94-93-9 |