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Semi-empirical simulations of the electron centers in MgO crystal

โœ Scribed by R.I. Eglitis; M.M. Kuklja; E.A. Kotomin; A. Stashans; A.I. Popov


Book ID
116161467
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
735 KB
Volume
5
Category
Article
ISSN
0927-0256

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One-center two electron repulsion parame
โœ Suehiro Iwata ๐Ÿ“‚ Article ๐Ÿ“… 1978 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 548 KB

To examiue the applicability of the ro =Ip -EA approximation to all-valence semi-empirical CI calculations, two simple modeIs are studied. One is the model for zr theory and the other is for alLvalence theory. It is demonstxMed that we cannot use the same twc electron repulsion integrals in the sr o