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Journal Articles Journal of Chemical Physics Year : 2006

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

S. Taylor
  • Function : Author
J. H. D. Eland
  • Function : Author

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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hal-00693716 , version 1 (02-05-2012)

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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, 2006, 125 (21), ⟨10.1063/1.2400029⟩. ⟨hal-00693716⟩
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