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Molecular ozone-water complex.ab initiocalculation with inclusion of electron correlation

✍ Scribed by I. I. Zakharov; O. I. Kolbasina; T. N. Semenyuk; N. F. Tyupalo; G. M. Zhidomirov


Publisher
SP MAIK Nauka/Interperiodica
Year
1993
Tongue
English
Weight
282 KB
Volume
34
Category
Article
ISSN
0022-4766

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Ab initio SW and IEPA PNO correlation energy calculations with hrge gaussian basis sets are reported for Mao+. The equilibrium geometry is pynmidal both from SCF and LEPA PNO calculations. The inversion barrier is increased considerably by the inclusion of electron correlation.