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A theoretical determination of the radiative lifetimes of the A 2Σ+ and B 2Δ states of CF

✍ Scribed by Alistair P. Rendell; Charles W. Bauschlicher Jr.; Stephen R. Langhoff

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
435 KB
Volume
163
Category
Article
ISSN
0009-2614

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✦ Synopsis

The potential curves for the X 'II, A %+ and B 2A states of the CF molecule have been determined using large Gaussian basis sets and accounting for electron correlation with the CASSCF/multireference CI method. The transition moment function between the X *II and A %+ state is found to undergo a dramatic change at 2.6 G where an avoided crossing between the A *E+ and a higher lying *Z+ state causes a significant~change in the character of the wave function. Both the A%+ and B'A states are calculated to be metastable species dissociating to C(3P) +F('P). For the A *E+ state both the radiative lifetime and unimolecular deca); lifetime for tunneling through the potential barrier have been computed.

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