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Classical chemical concepts from ab initio SCF calculations (1985)

Baker, Jon

Springer

Theoretical chemistry accounts 68 (1985), S. 221-229

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ISSN: 1432-2234

Keywords: Valency ; Bond order ; Atomic charge ; Orbital population ; Mulliken analysis ; Löwdin analysis

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00526773

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