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Calculated Electronic Structures and Chemical Bonding in Sc and Y Carbides

✍ Scribed by V. P. Zhukov; V. A. Gubanov; O. Jepsen; N. E. Christensen; O. K. Andersen

Book ID
104551736
Publisher
John Wiley and Sons
Year
1987
Tongue
English
Weight
716 KB
Volume
143
Category
Article
ISSN
0370-1972

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