An accurate prediction of the infrared spectra for Rg-CS2 (Rg = He, Ne, Ar) complexes in the v(1) + v(3) region of CS2 monomer

作者：Lv, Jian; Wang, Hongli; Zheng, Limin; Yang, Dapeng; Zheng, Rui^*

来源：Chemical Physics Letters, 2017, 687: 31-37.

DOI：10.1016/j.cplett.2017.08.062

• POTENTIAL-ENERGY SURFACES
• NE-CS2
• ARGON

We constructed three potential energy surfaces (PESs) for the ground and excited states of each complex including He-CS2, Ne-CS2, and Ar-CS2, respectively. Based on these PESs, the bound state calculations were performed to determine the rotational levels of the ground and excited states. Combining the experimental spectroscopic parameters of ground state and the rotational level differences between the ground and excited states, we accurately predicted the infrared spectra in the v(1) and v(1) + v(3) regions of CS2 monomer. The determined spectroscopic parameters and transition frequencies are in excellent agreement with the available experimental data. (V) 2017 Elsevier B.V.

• 出版日期2017-11-1
• 单位中国科学院武汉物理与数学研究所