Ab initio study of the C2O+ cation

Abstract : The first electronic states of C2O+ correlating to the first asymptotes of dissociation are presented. From accurate MRCIþQ/cc-pV5Z calculations it is shown that the electronic ground state is the X2Pi state and the first excited state the a4Sigma- state lying very close to the X2 Pi state, Eeq(4Sigma- )- Eeq(2Pi) =2388 cm- 1. For both states the three-dimensional PEFs are determined for displaced geometries in the range -0.35 < Delta RCC < 0.6 bohr and -0.29 < Delta RCO < 0.3 bohr about the equilibrium bond lengths and 150 < CCO < 180 degrees . The rovibronic levels up to 2200 cm- 1 and J=P=7/2 are obtained for X2 Pi and the rovibrational levels of 4Sigma- up to 5000 cm -1 and K=4. The spin-orbit coupling between both states is investigated.
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Submitted on : Wednesday, July 25, 2012 - 7:16:18 AM
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L. Jutier, Céline Léonard. Ab initio study of the C2O+ cation. Molecular Physics, Taylor & Francis, 2007, 105 (9--10), pp.1105--1114. ⟨10.1080/00268970601181556⟩. ⟨hal-00720588⟩



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