Computation and interpretation of molecular Omega intracules

Type of content
Journal Article
Thesis discipline
Degree name
Publisher
AIP Publishing
Journal Title
Journal ISSN
Volume Title
Language
eng
Date
2007
Authors
Gill PMW
Crittenden, Deborah
Abstract

The Omega intracule is a three-dimensional function that describes the relative positions, momenta, and directions of motion of pairs of electrons in a system. In this paper, we describe the computation of the Omega intracule for a molecular system whose electronic wave function is expanded in a Gaussian basis set. This is followed by implementation details and numerical tests. Finally, we use the Omega intracules of a number of small systems to illustrate the power of this function to extract simple physical insights from complicated wave functions. © 2007 American Institute of Physics.

Description
Citation
Crittenden DL, Gill PMW (2007). Computation and interpretation of molecular Omega intracules. Journal of Chemical Physics. 127(1). 14101-.
Keywords
Ngā upoko tukutuku/Māori subject headings
ANZSRC fields of research
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry
Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistry
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