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Issue 23, 2008
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Intracule functional models
Part III. The dot intracule and its Fourier transform

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Abstract

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)-based model that requires, at most, a one-dimensional quadrature.

Graphical abstract: Intracule functional models Part III. The dot intracule and its Fourier transform

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Publication details

The article was received on 06 Mar 2008, accepted on 11 Apr 2008 and first published on 08 May 2008


Article type: Paper
DOI: 10.1039/B803919D
Citation: Phys. Chem. Chem. Phys., 2008,10, 3447-3453
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    Intracule functional models

    Y. A. Bernard, D. L. Crittenden and P. M. W. Gill, Phys. Chem. Chem. Phys., 2008, 10, 3447
    DOI: 10.1039/B803919D

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