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Ab initio investigations on the electronic structure and optical properties of HX-ZnO

โœ Scribed by X. Tang; H.F. Lu; C.Y. Ma; J.J. Zhao; Q.Y. Zhang


Book ID
108241244
Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
309 KB
Volume
372
Category
Article
ISSN
0375-9601

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## Abstract Structure and properties of complexes (energies and charge transfer) of complexes BrFโ€HX (X = F, Cl, Br, I) have been investigated at the MP2/augโ€ccโ€pVDZ (augโ€ccโ€pVDZโ€pp basis sets for I) level. Two types of geometries (hydrogenโ€bonded and halogenโ€bonded) are observed. The calculated in