TY - JOUR
T1 - A theoretical determination of the radiative lifetimes of the A 2Σ+ and B 2Δ states of CF
AU - Rendell, Alistair P.
AU - Bauschlicher, Charles W.
AU - Langhoff, Stephen R.
PY - 1989/11/17
Y1 - 1989/11/17
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=4244201567&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(89)85149-8
DO - 10.1016/0009-2614(89)85149-8
M3 - Article
AN - SCOPUS:4244201567
VL - 163
SP - 354
EP - 358
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-5
ER -