Computation and interpretation of molecular Omega intracules

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Title

Computation and interpretation of molecular Omega intracules

Content partner

University of Canterbury Library

Collection

UC Research Repository

Description

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 extrac...

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Format

Research paper

Research format

Journal article

Date created

2007

Creator

Gill PMW / Crittenden, Deborah

URL

https://hdl.handle.net/10092/105284

Related subjects

Physical Sciences / Chemical Sciences / Engineering / Chemical sciences / Theoretical and computational chemistry / Computational chemistry / Theoretical quantum chemistry

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