Intracule Functional Models III. The Dot intracule and its Fourier transform

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Title

Intracule Functional Models III. The Dot intracule and its Fourier transform

Content partner

University of Canterbury Library

Collection

UC Research Repository

Description

The dot intracule D(x) of a system gives the Wigner quasi-probability of finding two of its electrons with u·v = x, where u and v are the interelectronic distance vectors in position and momentum space, respectively. In this paper, we discuss D(x) and show that its Fourier transform d(k) can be obtained in closed form for any system whose wavefunction is expanded in a Gaussian basis set. We then invoke Parseval’s theorem to transform our intracule-based correlation energy method into a d(k)-b...

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Format

Research paper

Research format

Journal article

Date created

2008

Creator

Bernard, Y.A. / Crittenden, D.L. / Gill, P.M.W.

URL

http://hdl.handle.net/10092/3659

Related subjects

Fields of Research::240000 Physical Sciences::240300 Atomic and Molecular Physics; Nuclear and Particle Physics, Plasma Physics::240301 Atomic and molecular physics / Fields of Research::250000 Chemical Sciences::250600 Theoretical and Computational Chemistry::250601 Quantum chemistry

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