Ab initio intermolecular potential energy surfaces of the Kr-CS2 and Xe-CS2 complexes

作者：Yuan Ting; Yang Mingli; Zhu Hua^*

来源：Computational and Theoretical Chemistry, 2015, 1070: 88-93.

DOI：10.1016/j.comptc.2015.07.025

• Ab initio
• Potential energy surface
• Kr-CS2
• Xe-CS2

A three-dimensional ab initio intermolecular potential energy surfaces for the Kr-CS2 and Xe-CS2 complexes was constructed at the coupled-cluster singles and doubles with noniterative inclusion of connected triples [CCSD(T)] level with a large basis set plus midpoint bond functions (3s3p2d1f1g). The Q(3) normal mode for the v(3) antisymmetric stretching vibration of the CS2 molecule was involved in the construction of the potential. Two vibrationally averaged potentials with CS2 at both the ground (v = 0) and the first excited (v = 1) v(3) vibrational states were generated from the integration of the three-dimensional potential over the Q(3) coordinate. Both potentials have a T-shaped global minimum and two equivalent linear local minima. The radial discrete variable representation (DVR)/angular finite basis representation (FBR) method and the Lanczos algorithm were applied to calculate the rovibrational energy levels. The spectroscopic parameters based on the two averaged potentials were also predicted. The predicted band origin shifts are -0.7866 cm(-1) for Kr-CS2 and -1.0658 cm(-1) for Xe-CS2, respectively.

• 出版日期2015-10-15
• 单位四川大学