화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.107, No.35, 6877-6881, 2003
A CASPT2 investigation of the ground and first excited singlet states of fluoroiodocarbene
The (X) over tilde((1)A') and (A) over tilde (1A") electronic states of CFI have been investigated using the CASPT2(18,12) method. Results for the ground-state equilibrium geometry of CFI are in excellent agreement with previous studies. The equilibrium geometry of the excited state shows significant variations in the C-I bond length as a function of basis set in part due to the flatness of the potential energy surface in the region of the minimum. The (A) over tilde((1)A") <-- (X) over tilde((1)A') adiabatic transition energy for CFI is estimated to be in the range 17000-17500 cm(-1). A barrier in the exit channel for dissociation to CF + I was located on the excited-state surface, and the barrier height is predicted to be greater than 1525 cm(-1).