Compact expressions for spherically-averaged position and momentum densities

Type of content
Journal Article
Thesis discipline
Degree name
Publisher
AIP Publishing
Journal Title
Journal ISSN
Volume Title
Language
eng
Date
2009
Authors
Bernard YA
Crittenden, Deborah
Abstract

Compact expressions for spherically averaged position and momentum density integrals are given in terms of spherical Bessel functions (jn) and modified spherical Bessel functions (in), respectively. All integrals required for ab initio calculations involving s, p, d, and f -type Gaussian functions are tabulated, highlighting a neat isomorphism between position and momentum space formulae. Spherically averaged position and momentum densities are calculated for a set of molecules comprising the ten-electron isoelectronic series (Ne- CH4) and the eighteen-electron series (Ar- SiH 4, F2 - C2 H6). © 2009 American Institute of Physics.

Description
Citation
Crittenden DL, Bernard YA (2009). Compact expressions for spherically-averaged position and momentum densities. Journal of Chemical Physics. 131(5). 7pp-.
Keywords
ab initio calculations, argon, Bessel functions, fluorine, Gaussian processes, isoelectronic series, molecular configurations, neon, organic compounds
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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