Compact expressions for spherically averaged position and momentum densities

Deborah L. Crittenden, Yves A. Bernard

    Research output: Contribution to journalArticlepeer-review

    3 Citations (Scopus)

    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).

    Original languageEnglish
    Article number054110
    JournalJournal of Chemical Physics
    Volume131
    Issue number5
    DOIs
    Publication statusPublished - 2009

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