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Calculation of dipole moments for diatomic molecules with multiple‐scattering X α wave functions
Author(s) -
Li C. H.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560100820
Subject(s) - diatomic molecule , dipole , scattering , wave function , atomic physics , chemistry , method of moments (probability theory) , physics , quantum mechanics , molecule , mathematics , statistics , estimator
The dipole moments for LiH, BH, and CH are calculated with the multiple‐scattering‐ X α (MS‐ X α) wave functions. The integral over the intersphere region is reduced to a one‐dimensional integral by use of prolate spheroidal coordinates. The results show that it is adequate to use the MS‐ X α wave functions for such calculations and that there is an improvement over the use of the muffin‐tin charge density approximation.