Compact expressions for spherically averaged position and momentum densities.
Compact expressions for spherically averaged position and momentum density integrals are given in terms of spherical Bessel functions (j(n)) and modified spherical Bessel functions (i(n)), 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-CH(4)) and the eighteen-electron series (Ar-SiH(4), F(2)-C(2)H(6)).
Crittenden
Deborah L
DL
Research School of Chemistry, Australian National University, Canberra ACT 0200, Australia. deborah@rsc.anu.edu.au
Bernard
Yves A
YA