화학공학소재연구정보센터
Chemical Physics Letters, Vol.648, 147-151, 2016
A new four-dimensional potential energy surface of the Ar-CS2 complex: Dependence on the symmetric and antisymmetric stretching vibrations of CS2
A high quality four-dimensional intermolecular PES for Ar-CS2 involving the Q(1) and Q(3) normal modes for the v(1) symmetric stretching vibration and v(3) antisymmetric stretching vibration of CS2 is presented. Two vibrationally averaged potentials with CS2 at the vibrational ground and v(1) + v(3) excited states are generated from the four-dimensional potential. Each potential has a T-shaped global minimum and two equivalent linear minima. The radial DVR/angular FBR method and the Lanczos algorithm are applied to calculate the rovibrational energy levels and bound states. The predicted band origin shift of the complex is -0.0495 cm(-1). The spectroscopic parameters are also predicted. (C) 2016 Elsevier B.V. All rights reserved.