Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 127, Issue 23, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.2806988
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Ab initio oscillator strengths and lifetimes for the D (1)Sigma(+)(u)<- X (1)Sigma(+)(g) Mulliken system of C-2 are reported. The calculations were carried out at the MRCI level of theory with Davidson's correction using aug-cc-pV6Z basis sets and include core and core-valence correlation as well as relativistic corrections, computed with aug-cc-pCVQZ and cc-pVQZ bases, respectively. The MRCI calculations of transition moments utilize a biorthogonal transformation of the CASSCF orbitals. This approach was also employed to recompute the transition moments of the Swan, Ballik-Ramsay, Phillips, and d (3)Pi(g)<- c (3)Sigma(+)(u) systems of C-2, which were the subject of our previous study [D. L. Kokkin , J. Chem. Phys. 126, 084302 (2007)], resulting in an improved set of oscillator strengths for the latter systems as well. The oscillator strength of the Mulliken origin band, f(00)(DA), was calculated to be 0.0535, in excellent agreement with the accepted astronomical value of 0.054. (c) 2007 American Institute of Physics.
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