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

Alistair P. Rendell, Charles W. Bauschlicher, Stephen R. Langhoff

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

The potential curves for the X 2Π, A 2Σ+ and B 2Δ 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 2Π and A 2Σ+ state is found to undergo a dramatic change at 2.6 a0 where an avoided crossing between the A 2Σ+ and a higher lying 2Σ+ state causes a significant change in the character of the wave function. Both the A 2Σ+ and B 2Δ states are calculated to be metastable species dissociating to C(3P) + F(2P). For the A 2Σ+ state both the radiative lifetime and unimolecular decay lifetime for tunneling through the potential barrier have been computed.

Original languageEnglish
Pages (from-to)354-358
Number of pages5
JournalChemical Physics Letters
Volume163
Issue number4-5
DOIs
Publication statusPublished - 17 Nov 1989
Externally publishedYes

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