화학공학소재연구정보센터
Journal of Chemical Physics, Vol.110, No.22, 10730-10737, 1999
Theoretical study on electronic states of carbon monofluoride and on the predissociation of the lower lying states
Adiabatic potential energy curves of X(2)Pi, 12 doublet excited electronic states of CF and the ground state of CF+ have been determined by MRDCI (multi reference single and double excitations configuration interaction! calculations. The potentials of the excited electronic states are complicated by interactions with repulsive states as well as by valence-Rydberg interactions. Potential energy curves of higher-lying Rydberg states have been generated with the aid of quantum defect calculations. Radiative lifetimes have been calculated for the A (2)Sigma(+) and the B (2)Delta states while predissociation lifetimes have been obtained by a five-state complex-coordinate rotation calculation involving the lowest five doublet states along with their mutual interactions. The results are in agreement with the existing experimental data regarding the predissociation of the v>1 levels of A (2)Sigma(+), while predissociation is predicted for all the vibrational-rotational levels of the 2 (2)Sigma(+), for the v>1 levels of the positive parity substate of D (2)Pi and for the higher vibrational levels (v>2) of B (2)Delta. For the latter two states predissociation increases significantly with the rotational level.