Compact expressions for spherically-averaged position and momentum densities (2009)
Type of ContentJournal Article
- Science: Journal Articles 
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.
CitationCrittenden DL, Bernard YA (2009). Compact expressions for spherically-averaged position and momentum densities. Journal of Chemical Physics. 131(5). 7pp-.
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Keywordsab initio calculations; argon; Bessel functions; fluorine; Gaussian processes; isoelectronic series; molecular configurations; neon; organic compounds
ANZSRC Fields of Research34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry
34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistry
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