In:
The Journal of Chemical Physics, AIP Publishing, Vol. 120, No. 24 ( 2004-06-22), p. 11549-11556
Abstract:
Potential energy curves for the X 1Σg+ ground state and Ω=0u+, 1u valence states and dipole moments for the 0u+, 1u−X transitions are obtained in an ab initio configuration interaction study of Cl2 including spin-orbit coupling. In contrast to common assumptions, it is found that the B 3Π0+u−X transition moment strongly depends on internuclear distance, which has an important influence on the Cl2 photodissociation. Computed energy curves and transition moments are employed to calculate the A, B, C←X extinction coefficients, the total spectrum for the first absorption band, and the Cl*(2P1/2)/Cl(2P3/2) branching ratio as a function of excitation wavelength. The calculated data are shown to be in good agreement with available experimental results.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
2004
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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