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:
We consider the effects of a non-muffin-tin charge density in the multiple-scattering method. The study is carried out by means of a parametrized electronic density, which is used in a variational expression for the energy of the molecular system. We show that, at least in two situations, the parametrized density reproduces the true density very well. In a numerical study of the electronic configuration of the CH4 molecule, we show that the non-muffin-tin density may shift the one-electron energies by as much as 1 eV and the total energy by as much as 1 Ry.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560160508
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