화학공학소재연구정보센터
Chemical Physics Letters, Vol.318, No.6, 607-613, 2000
The calculation of the vibrational states of SO2 in the (C)over-tilde(1)B(2) electronic state up to the SO((3)Sigma(-))+O(P-3) dissociation limit
In a previous paper [P. Nachtigall, J. Hrusak, O. Bludsky, S. Iwata, Chem. Phys. Lett 303 (1999) 441], we reported an investigation of the stationary points along the dissociation path of (C) over tilde B-2 SO2, carried out with high-level ab initio methods. Here we calculate the vibrational energy levels up to the SO((3)Sigma(-)) + O(P-3) dissociation limit using a scaled ab initio potential energy surface. The scaled potential energy surface is of near-spectroscopic accuracy below the dissociation limit and has a realistic behaviour along the dissociation path.