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Ab initio studies of small AlmFenclusters

✍ Scribed by Y. Ouyang; H. Chen; X. Zhong

Book ID
105885852
Publisher
Springer
Year
2005
Tongue
English
Weight
288 KB
Volume
115
Category
Article
ISSN
1432-2234

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Ab initio calculations have been performed on gallium phosphate clusters: Ga(OH);, P(OH):, (HO),GaOP(OH), and Ga,P,O,(OH)s. The influences of the basis set and the level of theory on predicted configurations of the clusters are discussed. Calculated IR spectra have been analyzed and compared with e