Ab initio treatment of the Renner-Teller effect in tetra-atomic molecules undergoing large amplitude bending vibrations

The ab initio approach for handling the Renner-Teller effect in tetra-atomic molecules we derived in previous work is generalized to asymmetric molecules undergoing large-amplitude bending vibrations. The results of test calculations on the X 2Π u state of B 2H 2 + are presented.

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Bibliographic Details
Published inChemical physics Vol. 225; no. 1; pp. 63 - 76
Main Authors Perić, M., Ostojić, B., Schäfer, B., Engels, B.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.12.1997
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Summary:The ab initio approach for handling the Renner-Teller effect in tetra-atomic molecules we derived in previous work is generalized to asymmetric molecules undergoing large-amplitude bending vibrations. The results of test calculations on the X 2Π u state of B 2H 2 + are presented.
ISSN:0301-0104
DOI:10.1016/S0301-0104(97)00225-5