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Global Potential Energy Minima of C 60 (H 2 O) n Clusters

✍ Scribed by Hernández-Rojas, J.; Bretón, J.; Gomez Llorente, J. M.; Wales, D. J.

Book ID
120393964
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
715 KB
Volume
110
Category
Article
ISSN
0022-3654

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Potential energy surface of the Al+ (H2O
Potential energy surface of the Al+ (H2O) cluster
✍ Jan Hrušák; Detlef Stöckigt; Helmut Schwarz 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 393 KB

The reaction of 'bare' Al+ with water has been examined by ab initio MP2 and QCISD (T ) methods. The Al( Hz0 ) + adduct is found to correspond to the global minimum with a bond dissociation energy of BDE = 28.8 kcal/mol. The inserted HAlOH+ isomer is less stable by 8.6 kcal/mol. Both isomers are sep