The electronic structure of ZrCl

The proposed electronic assignments of our previously reported near infrared transitions of ZrCl [J. Mol. Spectrosc. 186, 335 (1997); 196, 235 (1999)] have been revised following the suggestion of Sakai, Mogi, and Miyoshi [J. Chem. Phys. 111, 3989 (1999)]. The ground state is now assigned as the X 2...

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Published in:The Journal of chemical physics 2001-03, Vol.114 (9), p.3977-3987
Main Authors: Ram, R. S., Adam, A. G., Sha, W., Tsouli, A., Liévin, J., Bernath, P. F.
Format: Article
Language:English
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Summary:The proposed electronic assignments of our previously reported near infrared transitions of ZrCl [J. Mol. Spectrosc. 186, 335 (1997); 196, 235 (1999)] have been revised following the suggestion of Sakai, Mogi, and Miyoshi [J. Chem. Phys. 111, 3989 (1999)]. The ground state is now assigned as the X 2Δ state followed by the a 4Φ state being the lowest in the quartet manifold. The previously reported transitions [7.3]2Δ–a 2Φ, [9.4]2Φ–a 2Φ, and C 4Δ–X 4Φ are now reassigned to C 2Φ–X 2Δ, E 2Φ–X 2Δ, and d 4Δ–a 4Φ, respectively. The new assignments are supported by our own ab initio calculations. Laser excitation spectra of the 414 nm band system have also been observed at low resolution and are attributed to a Γ–a4Φ4 transition.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1343904