TITLE

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

AUTHOR(S)
Hochlaf, M.; Taylor, S.; Eland, J. H. D.
PUB. DATE
December 2006
SOURCE
Journal of Chemical Physics;12/7/2006, Vol. 125 Issue 21, p214301
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
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 4Σu+ state, the calculations predict a possible photon emission through the 1 4Πg←1 4Σu+ 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 C2H/C2H++H+/H products. Multistep spin-orbit induced predissociation pathways are suggested.
ACCESSION #
23420862

 

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