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Dependence of valency on geometry for configuration interaction wave functions

✍ Scribed by Prabha Siddarth; M. S. Gopinathan

Publisher: John Wiley and Sons
Year: 1990
Tongue: English
Weight: 463 KB
Volume: 37
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560370507

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✦ Synopsis

Abstract

Earlier definitions of valencies of atoms, molecules, and molecular orbitals are extended to configuration interaction (CI) wave functions. Using these definitions, valencies both at equilibrium and nonequilibrium geometries of molecules are calculated at the CI level and compared with non‐CI results. CI valency correlation diagrams are obtained. Valency variation with bond length using correlated wave functions is found to behave properly unlike in the case of SCF wave functions.

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