ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Uniform field quadrupole polarizabilities and shielding factors of the first three ions of 2-, 3-, and 4-electron sequences in their ground states have been calculated in the coupled Hartree-Fock (CHF) scheme. For comparison the uncoupled Hartree-Fock (UHF) results are also presented. It is observed that the uniform field quadrupole polarizabilities differ slightly in the two schemes and agree well with the UHF results of Lyons, Langhoff and Hurst. However the shielding factors differ appreciably in the two schemes and are completely different from those of Lyons et al. The cause of the difference in the shielding factor values is investigated.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560070306
