Ab initio study of the first excited state A2Σ+ and of the transition A2Σ+ - X2Π of CNO

Céline Léonard (1) , Gilberte Chambaud (1)

1 MSME - Laboratoire de Modélisation et Simulation Multi Echelle

The potential energy surface of the A2Sigma+ electronic state of CNO is calculated using the cc-pVQZ/MRCI+Q method. The rovibrational levels are determined variationally up to 18000 cm 1 above the electronic ground state zero energy point and are used with the transition dipole moment surfaces, obtained with the cc-pVQZ/CASSCF method, in order to model the rovibrational absorption A2Sigma+ <- X2Pi spectrum at 5 K which is compared with the measurement of Bondybey et al. [V.E. Bondybey, J.H. English, C.W. Mathews, R.J. Contolini, Chem. Phys. Lett. 82 (1981) 208].

Domaines: Chimie théorique et/ou physique

Céline Léonard, Gilberte Chambaud. Ab initio study of the first excited state A2Σ+ and of the transition A2Σ+ - X2Π of CNO. Chemical Physics Letters, 2008, 458 (1-3), pp.24-28. ⟨10.1016/j.cplett.2008.04.061⟩. ⟨hal-00720228⟩