Comments on the quantum theory of valence and bonding: Choosing between alternative definitions

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Abstract

Comments are made on the recent use of a Löwdin-orthogonalized basis for calculating bond orders and valences in ab initio SCF theory. It is concluded, based on an analysis of connections with the first- and second-order density matrices, that our previous definition for bond orders and valences is better founded theoretically and is free of artefacts.

Original languageEnglish
Pages (from-to)440-444
Number of pages5
JournalChemical Physics Letters
Volume110
Issue number4
DOIs
Publication statusPublished - Oct 5 1984

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Quantum theory
quantum theory
valence
self consistent fields
artifacts

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Comments on the quantum theory of valence and bonding : Choosing between alternative definitions. / Mayer, I.

In: Chemical Physics Letters, Vol. 110, No. 4, 05.10.1984, p. 440-444.

Research output: Contribution to journalArticle

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