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Bond orders and valences in the SCF theory: a comment

Research paper by I. Mayer

Indexed on: 01 May '85Published on: 01 May '85Published in: Theoretica chimica acta



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.