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:
The complete (nonreduced) αα probability density functions evaluated from the Hartree-Fock and simple Hartree product wavefunctions have been used to elucidate the angular features of spin correlation and the Fermi hole in the 23S state of helium and the ground state of beryllium. This approach shows that the local Fermi holes in these two cases are very similar and that the Fermi hole is essentially spherically symmetric when the reference electron is close to the nucleus. As the reference electron is removed to larger radial distances, appreciable polarization of the Fermi hole is observed. The polarization is greater in the direction of the nucleus than away from the nucleus, contrary to the situation in the Coulomb hole of the helium ground state where the polarization is greater away from the nucleus than toward the nucleus. Several other differences between the He 23S Fermi hole and the He 11S Coulomb hole are noted.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560270408
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