화학공학소재연구정보센터
Journal of Chemical Physics, Vol.115, No.22, 10404-10408, 2001
Ab initio characterization of low-lying triplet state potential-energy surfaces and vibrational frequencies in the Wulf band of ozone
Accurate ab initio potential-energy surfaces of the (3)A(2) and B-3(1) states of ozone and their nonadiabatic coupling are reported near the ground-state equilibrium geometry using an internally contracted multireference configuration interaction method. These coupled three-dimensional potential-energy surfaces enable the first theoretical characterization of all three vibrational modes in the Wulf band. Reasonably good agreement with recent experimental observations is obtained.