화학공학소재연구정보센터
Journal of Chemical Physics, Vol.109, No.23, 10255-10262, 1998
Accurate ab initio rovibronic spectrum of the X 1 Sigma(+)(g) and B 1 Sigma(+)(u) in Ar-2
Using recently developed coupled-cluster response methods, accurate potential curves for the X (1)Sigma(g)(+) amd B (1)Sigma(u)(+) electronic states of Ar-2 are evaluated and the lowest rovibronic energy levels are calculated. The results are in very good agreement with the experimentally available spectroscopic data, and suggest a reassignment of the experimental vibrational numbering in the B 1 Sigma(u)(+) state.