The potential energy curves of the X 2Πg, a i 4Πu,i a 2Πu, b 4Σg-, B 2Σg-, 2Πu, and c 4Σu- states of O2+ obtained...

Danny L. Yeager, Jeffrey A. Nichols, Joseph T. Golab

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Abstract

Full title: The potential energy curves of the X 2Πg, a i 4Πu,i a 2Πu, b 4Σg-, B 2Σg-, 2Πu, and c 4Σu- states of O2+ obtained using the muiticonfigurational spin tensor electron propagator method. With electron propagator methods, electronic ionization and attachment energies are obtained directly. The multiconfigurational spin tensor electron propagator method (MCSTEP) is explicitly designed for systems with open shell and/or nondynamical correlation in the initial state. We apply MCSTEP to O 2 at several internuclear separations and obtain and report the MCSTEP potential energy curves and the spectroscopic constants for the X 2Πg , α 4Πu , A 2Πu , b 4Σg- , B 2Σg- , 2Πu, and c 4ΣΣu- states of O 2+.

Original languageEnglish
Pages (from-to)6514-6519
Number of pages6
JournalJournal of Chemical Physics
Volume100
Issue number9
DOIs
StatePublished - 1994
Externally publishedYes

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