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Quantum-chemical calculation of the potential surface of the OCN−-H2O interaction

✍ Scribed by V. I. Baranovskii; O. V. Sizova; N. V. Ivanova; T. T. Ermolaeva

Publisher
SP MAIK Nauka/Interperiodica
Year
1986
Tongue
English
Weight
490 KB
Volume
27
Category
Article
ISSN
0022-4766

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Potential energy surface of the Al+ (H2O
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✍ 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