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Renner-Teller effect in linear tetra-atomic molecules. II. Rovibronic levels analysis of the X2Πu electronic state of HCCH+
Journal article   Peer reviewed

Renner-Teller effect in linear tetra-atomic molecules. II. Rovibronic levels analysis of the X2Πu electronic state of HCCH+

L. Jutier, Céline Léonard and Fabien Gatti
The Journal of Chemical Physics, Vol.130(13)
2009

Abstract

The variational approach detailed in the previous paper Paper I for the treatment of the Renner-Teller effect in linear tetra-atomic molecules including all degrees of freedom and couplings between angular momenta is applied for HCCH+. The accurate six-dimensional potential energy surfaces of the X 2 Piu electronic state, presented in Paper I is incorporated in the variational treatment in order to obtain all rovibronic levels including the spin-orbit coupling for 1/2
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