Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties
The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 13(1992), 7 vom: 27. Sept., Seite 883-7 |
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| Format: | Aufsatz |
| Sprache: | English |
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1992
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, U.S. Gov't, Non-P.H.S. Research Support, U.S. Gov't, P.H.S. NASA Discipline Exobiology NASA Discipline Number 52-20 NASA Program Exobiology Non-NASA Center Biopolymers Hydrogen Cyanide 2WTB3V159F mehr... |