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Electronic band structure and chemical bonding in the transition metal dioxides

โœ Scribed by V.A. Gubanov; N.I. Medvedeva

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
264 KB
Volume
172
Category
Article
ISSN
0921-4526

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โœฆ Synopsis

Institute of Chemistq . Ural Branch of the USSR Academy of Sciences. Svrrdlovsk. USSR

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## Abstract Bond distances, vibrational frequencies, dipole moments, dissociation energies, electron affinities, and ionization potentials of MX (XM = Yโ€Cd, X = F, Cl, Br, I) molecules in neutral, positively, and negatively charged ions were studied by density functional method, B3LYP. The bonding