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Chemical applications of bond pair density analysis of molecular wavefunctions

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
16
Issue
2
Identifiers
DOI: 10.1016/0009-2614(72)80309-9
Disciplines
  • Chemistry

Abstract

Abstract Due to the concept of missing information, the calculation of the electron-pair density matrix in a fully localized geminal basis allows us to define localization, bond and Diels—Alder reactivity indices. Particular attention is given to their usefulness in studying chemical properties of electronically excited states.

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