Theoretical Study of the Spectroscopy of TiO

Details Theoretical Study of the Spectroscopy of TiO Theoretical Study of the Spectroscopy of TiO

May 1997

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1997apj...481.1007l&link_type=abstract

Astrophysical Journal v.481, p.1007

Astronomy and Astrophysics

Astronomy

30

Molecular Data, Molecular Processes

Scientific paper

Theoretical electronic transition moments are presented for all of the dipole-allowed transitions connecting the f 1 Delta , c 1 Phi , b 1 Pi , d 1 Sigma +, and a 1 Delta singlet states and the C 3 Delta , B 3 Pi , A 3 Phi , E 3 Pi , and X 3 Delta triplet states of TiO. The transition moments connecting the C 3 Delta state with lower states were determined at the complete active space self-consistent field (CASSCF) level, and the transition moments connecting the other states were determined at both the CASSCF and the internally contracted multireference configuration-interaction (IC-MRCI) level. The CASSCF active space can be made sufficiently large that the effect of electron correlation on the transition moments is included quantitatively. The theoretical radiative lifetimes for the short-lived states are generally within 10% of the recent laser fluorescence measurements of Hedgecock, Naulin, & Costes. For the v = 0 level of the E 3 Pi state, we obtain a radiative lifetime of 4259 ns, consistent with their determination of tau v=0 > 2000 ns, but much longer than the lifetime of 770 +/- 40 ns reported by Simard & Hackett. Except for the delta -bands, the theoretical oscillator strengths are less than those currently employed in molecular opacity calculations.

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