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Ab initio study of small sulphuric acid - water clusters

✍ Scribed by Hanna Arstila; Kari Laasonen; Ari Laaksonen


Book ID
117131188
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
138 KB
Volume
29
Category
Article
ISSN
0021-8502

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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