A New Set of One-Electron Orbitals for O^ in MgO

元データ 1988-12-15 社団法人日本物理学会

概要

The present approach to the above problem is essentially identical with Watson's,except that his simple crystalline potential is replaced by a complicated one in orderthat the effect of the six surrounding Mg" ions might be taken into account morefaithfully. The "2p" orbitals of 0' are assumed to have a mixed character between"p" and "f" not as usual, while both "Is" and "2s" to have the pure "s" characteras usual. The obtained "2p" orbitals differ very much in shape from existing ones. Itis confirmed that the use of the new set of orbitals leads to fine description of Mg0that is almost free from the difficulty pointed first by Aikala et al.

著者

FUJII Shinpei Department of Physics, Faculty of Science, Kagoshima University
Fujii Shinpei Department Of Physics Faculty Of Science Kagoshima University
KOBAYASHI Yukiko Institute of Physics,College of Arts and Sciences,University of Tokyo
MIZUNO Yukio Institute of Physics,College of Arts and Sciences,University of Tokyo
Kobayashi Yukiko Institute Of Physics College Of Arts And Sciences University Of Tokyo
Mizuno Yukio Institute Of Physics College Of General Education University Of Tokyo
MIZUNO Yukio Insititute of Physics, College of Arts and Sciences University of Tokyo
Mizuno Yukio Institute For Physics College Of General Education University Of Tokyo
Kobayashi Yukio Institute Of Physics College Of Arts And Science University Of Tokyo

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