ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Moments, 〈pk〉, of the momentum distribution and density power integrals, Ik=∫ρ1+k/3dτ in which ρ is the charge density, with −2≤k≤4 are computed for 35 ground state diatomic molecules at equilibrium using self-consistent-field wave functions of nearly Hartree–Fock quality. These data are then used to test various relationships between 〈pk〉, Ik, and the interelectronic repulsion Vee. Empirical bounds to 〈pk〉 in terms of Ik are found. Moreover, empirical approximations to 〈pk〉 in terms of Ik for −1≤k≤4 are given; these have median errors not exceeding 2% for the 35 diatomics under consideration. Gradient-free density functional approximations, in both position and momentum space, to Vee with median errors of less than 5% are presented.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.451252
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