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Bond orders and valences in the SCF theory: a comment (1985)

Mayer, I.

Springer

Theoretical chemistry accounts 67 (1985), S. 315-322

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ISSN: 1432-2234

Keywords: Bond orders in ab initio theory ; valences in ab initio theory ; bond orders in semiempirical theory ; valences in semiempirical theory ; free valence index ; Wiberg index

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract The calculation of bond order and valence indices for ab initio and semi-empirical wave functions is discussed by emphasizing their relations to the exchange part of the second order density matrix. Comments are also given on a recent work of Gopinathan and Jug, as well as propositions made to avoid ambiguity in the nomenclature.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00529303

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