Classical chemical concepts from ab initio SCF calculations |
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| Authors: | Jon Baker |
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| Institution: | (1) Research School of Chemistry, Australian National University, 2601 Canberra, A.C.T., Australia |
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| Abstract: | Alternative definitions of bond order, valency, gross orbital populations and total atomic charge for SCF wavefunctions are compared. It is found that there are sound theoretical and numerical reasons for preferring definitions based on the Löwdin density matrix. |
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| Keywords: | Valency Bond order Atomic charge Orbital population Mulliken analysis Lö wdin analysis |
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