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Theoretical study of the isomerisation of the [B11H12O]− oxaborate cluster

✍ Scribed by A Es-sofi; C Serrar; A Boutalib; A Ouassas

Book ID
114143717
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
243 KB
Volume
492
Category
Article
ISSN
0166-1280

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Theoretical study of the (H2O)6 cluster
Theoretical study of the (H2O)6 cluster
✍ C.J. Tsai; K.D. Jordan 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 643 KB

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 ener