Computation and interpretation of molecular Omega intracules (2007)

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Type of Content
Journal ArticlePublisher
AIP PublishingISSN
0021-96061089-7690
Language
engCollections
- Science: Journal Articles [1192]
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.
Citation
Crittenden DL, Gill PMW (2007). Computation and interpretation of molecular Omega intracules. Journal of Chemical Physics. 127(1). 14101-.This citation is automatically generated and may be unreliable. Use as a guide only.
ANZSRC Fields of Research
34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistry
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All rights reserved unless otherwise statedRelated items
Showing items related by title, author, creator and subject.
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Intracule Functional Models. IV. Basis set effects
Pearson JK; Gill PMW; Crittenden, Deborah (AIP Publishing, 2009)We have calculated position and dot intracules for a series of atomic and molecular systems, starting from an unrestricted Hartree-Fock wave function, expanded using the STO-3G, 6-31G, 6-311G, 6-311++G, 6-311++G (d,p), ... -
Intracule Functional Models II. Analytically integrable kernels
Dumont EE; Gill PMW; Crittenden, Deborah (AIP Publishing, 2007)We present, within the framework of intracule functional theory (IFT), a class of kernels whose correlation integrals can be found in closed form. This approach affords three major advantages over other kernels that we ... -
Are "bright-state" models appropriate for analyzing fermi-coupled bands in molecular vibrational spectra?
Curnow, Owen; Crittenden, Deborah (American Chemical Society (ACS), 2021)Bright-state models are often applied to "deperturb"Fermi-coupled bands in molecular vibrational spectra, in cases where a harmonically forbidden transition "borrows"intensity from an energetically nearby allowed transition. ...