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Potential energy surface for F2O

✍ Scribed by Timo Saarinen; Esa Kauppi; Lauri Halonen


Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
434 KB
Volume
142
Category
Article
ISSN
0022-2852

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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