✦ LIBER ✦

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

✍ Scribed by H. Lischka; V. Dyczmons

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 574 KB
Volume: 23
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)80242-8

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✦ Synopsis

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.

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