The electronic structure of ZrCl

摘要

The proposed electronic assignments of our previously reported near infrared transitions of ZrCl [I Mol. Spectrosc. 186, 335 (1997); 196, 235 (1999)] have been revised following the suggestion of Sakai, Mogi, and Miyoshi [I. Chem. Phys. 111, 3989 (1999)]. The ground state is now assigned as the X 2A state followed by the a ‘~I state being the lowest in the quartet manifold. The previously reported transitions [7.3]2A—a 2~p [94]2~I~a 2~ and C4A—X’kF are now reassigned to C?IF—X2A, E?F—X2A, and d4A—a~?iF, respectively. The new assignments are supported by our own ab initia calculations. Laser excitation spectra of the 414 nm band system have also been observed at low resolution and are attributed to a 4F—a ‘hF transition.