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Theoretical study of the (H2O)6 cluster

✍ Scribed by C.J. Tsai; K.D. Jordan

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
643 KB
Volume
213
Category
Article
ISSN
0009-2614

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✦ Synopsis

MP2 calculations are performed on selected structures of (H,O),. A prism-like structure is predicted to be lowest in energy, but three other structures are found to lie energetically within 0.3 kcal/mol of this structure. The S, hexagonal structure is predicted to lie 0.5-1.0 kcal/mol higher in energy..

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