Rovibronic states in the X-2 Pi state of the CCS- anion

D. Panten (1) , Gilberte Chambaud , P. Rosmus , E. Riaplov , J.-P. Maier

1 LCT - Laboratoire de Chimie Théorique

Three-dimensional potential energy functions have been generated ab initio for the X(2)Pi electronic ground state of CCS- and used in variational Renner-Teller calculations including electron spin. Rovibronic levels (J = P) for J less than or equal to 5/2 are given for energies up to 4000 cm(-1). The pattern of the levels is compared with that of CCO-. In the case of CCS- the quartic force fields, equilibrium geometry, electric dipole moment, the electronic affinity and the Franck-Condon factors for the X (2)Pi (CCS-) --> X(3)Sigma(-) (CCS) photodetachment spectrum are calculated.

Domaines: Chimie analytique

D. Panten, Gilberte Chambaud, P. Rosmus, E. Riaplov, J.-P. Maier. Rovibronic states in the X-2 Pi state of the CCS- anion. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 2003, 217 (3), pp.231--240. ⟨10.1524/zpch.217.3.231.20463⟩. ⟨hal-00693594⟩