On the relation between the formal atomic charges and total molecular energies |
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| Authors: | Zvonimir B Maksić Krešimir Rupnik |
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| Institution: | 1. Theoretical Chemistry Group, The “Rudjer Bo?kovi?” Institute, 41001, Zagreb, Yugoslavia
2. Faculty of Natural Sciences and Mathematics, University of Zagreb, Maruli?ev trg 19, 41000, Zagreb, Yugoslavia
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| Abstract: | It is shown that the total SCF molecular energies are fairly well reproduced by the sum of electrostatic potentials exerted on the nuclei calculated in the point-charge approximation. Hence, there is a very simple relation between the total energies and formal atomic charges in molecules. The semiempirical SCC-MO charges have the same performance as the ab initio DZ ones. |
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