Compact expressions for spherically-averaged position and momentum densities (2009)

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Type of Content
Journal ArticlePublisher
AIP PublishingISSN
0021-96061089-7690
Language
engCollections
- Science: Journal Articles [1192]
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.
Citation
Crittenden DL, Bernard YA (2009). Compact expressions for spherically-averaged position and momentum densities. Journal of Chemical Physics. 131(5). 7pp-.This citation is automatically generated and may be unreliable. Use as a guide only.
Keywords
ab initio calculations; argon; Bessel functions; fluorine; Gaussian processes; isoelectronic series; molecular configurations; neon; organic compoundsANZSRC 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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