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Effective charges on atoms in tetragonal difluoride crystals

✍ Scribed by E. V. Dulepov; E. G. Ippolitov; S. S. Batsanov

Publisher
SP MAIK Nauka/Interperiodica
Year
1973
Tongue
English
Weight
95 KB
Volume
14
Category
Article
ISSN
0022-4766

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The dependencies of Ka line shifts of the P and S atoms on effective charges of the atoms, calculated by CNDO/S, CNDOIZ, INDO, and MNDO methods in the minimal and extended basis sets, have been investigated for model compounds. Good linear relationships between Ka shifts and atomic charges have been