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

L. Jutier (1) , Céline Léonard (1) , Fabien Gatti (2)

1 MSME - Laboratoire de Modélisation et Simulation Multi Echelle
2 ICGM ICMMM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier

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

Domaines: Chimie théorique et/ou physique

L. Jutier, Céline Léonard, Fabien Gatti. Renner-Teller effect in linear tetra-atomic molecules. II. Rovibronic levels analysis of the X2Πu electronic state of HCCH+. Journal of Chemical Physics, 2009, 130 (13), pp.134302. ⟨10.1063/1.3089356⟩. ⟨hal-00716141⟩