The importance of spin-orbit coupling and electron correlation in the rationalization of the ground state of the CUO molecule

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Abstract

The importance of electron correlation and spin-orbit coupling in the rationalization of the ground state of the CUO molecule is discussed. It was observed that SOC gave a consistent energy splitting of the triplet state contribution that does not depend much on the method used to compute a splitting. It was found that at SFDC-HF level of theory, the two states,
Original languageEnglish
Pages (from-to)5783-5788
JournalJournal of Chemical Physics
Volume121
Issue number12
DOIs
Publication statusPublished - 2004

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