Citation: Hong Qi, Qin Miao, Zhu Hua. A New Four-Dimensional Potential Energy Surface and Predicted Infrared Spectra for the Kr-CS₂ Complex[J]. Acta Chimica Sinica, ;2018, 76(2): 138-142. doi: 10.6023/A17070347 shu

A New Four-Dimensional Potential Energy Surface and Predicted Infrared Spectra for the Kr-CS₂ Complex

Hong Qi ^a ,
Qin Miao ^a ,
Zhu Hua ^a,b,,

a.
College of Chemistry, Sichuan University, Chengdu 610064
b.
State Key Laboratory of Biotherapy, Sichuan University, Chengdu 610064

Corresponding author: Zhu Hua, zhuhua@scu.edu.cn
Received Date: 8 September 2017
Available Online: 6 February 2017
Fund Project: Project supported by the National Natural Science Foundation of China (No. 21373139)the National Natural Science Foundation of China 21373139

Figures(2)

The spectra of the van der Waals (vdW) complexes provide useful information on the intermolecular potential energy surfaces (PESs) and dynamics of such weakly bound molecules. First and foremost, an accurate potential energy surface is required to allow for spectroscopic analysis for van der Waals complexes. Thus, constructing an effective reduced-dimension potential energy surface, which includes direct relevant intramolecular modes, is the most feasible way and widely used in the recent potential studies. In this work, we present a four-dimensional (4D) ab initio potential energy surface (PES) of the Kr-CS₂ complex at the coupled-cluster singles and doubles with noniterative inclusion of connected triples[CCSD(T)]-F12 level. We employed the aug-cc-pVTZ basis set of Woon and Dunning for the C and S atoms and the aug-cc-pVTZ-PP basis set for Kr. The bond functions (3s3p2d1f1g) (for 3s and 3p, α=0.9, 0.3, 0.1; for 2d, α=0.6, 0.2; for f and g, α=0.3) were placed at the mid-point of the R vector. The Q₁ and Q₃ normal modes for the ν₁ symmetric stretching vibration and ν₃ antisymmetric stretching vibration of CS₂ were explicitly taken into account in the calculations of the Kr-CS₂ potential energies. Two vibrationally averaged potentials with CS₂ at both the vibrational ground and the ν₁+ν₃ excited states were generated from the integration of the four-dimensional potential over the Q₁ and Q₃ coordinates. Each potential contains a T-shaped global minimum and two equivalent linear local minima. These fits to 9000 points have root-mean-square (rms) deviations of 0.143 and 0.145 cm^-1 for the ground and the ν₁+ν₃ excited states, respectively. The radial discrete variable representation (DVR)/angular finite basis representation (FBR) method and Lanczos algorithm were employed to calculate the rovibrational states without separating the inter-and intra-molecular vibrations. The spectroscopic parameters for the ground and the ν₁+ν₃ excited states of Kr-CS₂ are predicted. In addition, the predicted band origin shift is -1.2357 cm^-1 for Kr-CS₂.
- Kr-CS₂,
- ab initio,
- potential energy surface,
- infrared spectra
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沈阳化工大学材料科学与工程学院沈阳 110142

A New Four-Dimensional Potential Energy Surface and Predicted Infrared Spectra for the Kr-CS2 Complex

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通讯作者: 陈斌, bchen63@163.com

A New Four-Dimensional Potential Energy Surface and Predicted Infrared Spectra for the Kr-CS₂ Complex