The molecular structure of H3O+ by the ab initio SCF method and with inclusion of correlation energy

H. Lischka, V. Dyczmons

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40 Scopus citations

Abstract

Ab initio SCF and IEPA PNO correlation energy calculations with large gaussian basis sets are reported for H3O+. The equilibrium geometry is pyramidal both from SCF and IEPA PNO calculations. The inversion barrier is increased considerably by the inclusion of electron correlation.

Original languageEnglish
Pages (from-to)167-172
Number of pages6
JournalChemical Physics Letters
Volume23
Issue number2
DOIs
StatePublished - Nov 15 1973

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