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Ab initio crystal orbital treatment of hydrogen fluoride (HF) chains

✍ Scribed by M. Kertész; J. Koller; A. Ažman

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
351 KB
Volume
36
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio LCAO FIxtree-Fock crystal orbital calculations are reported for hydrogen fluoride (HF) chains with syrn~et~~l and asym~e~~ position of the K atoms in the hydrogen bonds. An extra binding energy for the infinite chain is obtained in comparison wifh small clusters. The eneqy band structures obtained with the different geometriul arrangements :zre discussed. I. Iniroducdon and method * CDC! version of W.J. Hehte.

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