Ab initio study of the spectroscopy of the X-2 Pi electronic ground states of CNO and NCO

Céline Léonard; H. Gritli; Gilberte Chambaud

Ab initio study of the spectroscopy of the X-2 Pi electronic ground states of CNO and NCO

Céline Léonard ¹ H. Gritli Gilberte Chambaud ¹

Abstract : Y=The X-2 Pi electronic ground states of NCO and CNO have been investigated by complete ab initio methods. The dependence of the Renner-Teller parameters, epsilon and omega(average)(2), on the ab initio method and on the basis set have been studied. These parameters have also been compared to experimental data for NCO. The potential energy surfaces of the X-Pi Pi state have been determined by the MRCl method and the cc-pVQZ basis set for NCO and CNO. The rovibronic levels of both isomers have been calculated variationally up to approximatively 4000 cm(-1) for J <= 5/2 and K <= 2, with the inclusion of the geometry dependence of the spin-orbit coupling. The agreement with experimental data obtained for NCO is remarkable. A similar accuracy for the ab initio rovibronic levels of CNO is expected since no experimental data exists for this isomer. (c) 2007 Elsevier Inc. All rights reserved.

Document type :

Journal articles

Domain :

Chemical Sciences / Theoretical and/or physical chemistry

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https://hal-upec-upem.archives-ouvertes.fr/hal-00693617
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Submitted on : Wednesday, May 2, 2012 - 6:55:55 PM
Last modification on : Tuesday, July 24, 2012 - 9:49:02 AM

Ab initio study of the spectroscopy of the X-2 Pi electronic ground states of CNO and NCO

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Ab initio study of the spectroscopy of the X-2 Pi electronic ground states of CNO and NCO

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