Chemical Physics Letters, Vol.458, No.1-3, 24-28, 2008
Ab initio study of the first excited state A(2)Sigma(+) and of the transition A(2)Sigma(+) <- X-2 Pi of CNO
The potential energy surface of the A(2)Sigma(+) 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 A(2)Sigma(+) <-X-2 Pi 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]. (C) 2008 Elsevier B.V. All rights reserved.