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Quartet states of the acetylene cation: Electronic structure calculations and spin-orbit coupling terms

Abstract : Highly correlated ab initio methods have been used to generate one-dimensional cuts of the six-dimensional potential energy surfaces of the quartet and lowest doublet states for the HCCH(+) ion along the CH, CC, and cis and trans bending coordinates. Transition dipole moments and spin-orbit matrix elements are deduced. For the lowest 1 (4)Sigma(+)(u) state, the calculations predict a possible photon emission through the 1 (4)Pi(g)<- 1 (4)Sigma(+)(u) transition competing with internal conversion and predissociation processes. The potential surfaces are used together with spin-orbit matrix elements to discuss the metastability and the predissociation processes forming the C(2)H/C(2)H(+)+H(+)/H products. Multistep spin-orbit induced predissociation pathways are suggested. (c) 2006 American Institute of Physics.
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https://hal-upec-upem.archives-ouvertes.fr/hal-00693716
Contributor : M. Hochlaf <>
Submitted on : Wednesday, May 2, 2012 - 10:52:31 PM
Last modification on : Wednesday, February 26, 2020 - 7:06:08 PM

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M. Hochlaf, S. Taylor, J. H. D. Eland. Quartet states of the acetylene cation: Electronic structure calculations and spin-orbit coupling terms. Journal of Chemical Physics, American Institute of Physics, 2006, 125 (21), ⟨10.1063/1.2400029⟩. ⟨hal-00693716⟩

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