화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.117, No.39, 9704-9711, 2013
Potential Curves for the Dissociative Recombination of CO+
Large scale ab initio calculations are reported for the diabatic (3)Pi, (1)Pi, (1)Sigma(+), (1)Delta, (3)Sigma(+), and (3)Delta valence states Of CO that provide route's for the dissociative recombination of the ground electronic and vibrational state of CO+, The most. important. routes are 2(3)Pi, 3(3)Pi, 2(1)Pi, and D'(1)Sigma(+). For electron energies below. 02961 eV, from the nu = 0 ion level,. the first two states can generate excited atoms, 0(D-1) and C(D-1), but the last two states yield only ground state atoms. From nu = 0, hot ground state atoms are generated at 0 eV from each of the four states with C and O having 1.67 and 1.25 eV of kinetic energy, respectively. The potential curves are compared to prior calculations and experiments..