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Potential energy surface of the Al+ (H2O) cluster

✍ Scribed by Jan Hrušák; Detlef Stöckigt; Helmut Schwarz

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
393 KB
Volume
221
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 separated by a significant barrier (63.8 kcal/mol) and thus should exist as solitary molecules in the gas phase.

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