School of Mathematics & Statistics, North China University of Water Resources and Electric Power, Zhengzhou 450011, People's Republic of China.
Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, People's Republic of China.
Spectrochim Acta A Mol Biomol Spectrosc. 2018 Nov 5;204:308-316. doi: 10.1016/j.saa.2018.06.064. Epub 2018 Jun 19.
Two potential energy surfaces (PESs) were constructed for the ground and excited states of Ar-CO complex at the rigid rotor approximation. Besides the notable T-shape structure, two equivalent linear structures were also found on the PES for the first time. Based on the PESs of ground and excited states, the bound state calculations were performed to determine the rotational energy levels for the ground and excited states. In combination of the experimental spectroscopic parameters of ground state and the differences of rotational energy levels, we give a theoretical prediction of infrared spectra including one fundamental band and two combination bands for two isotopomers Ar-CO and Ar-CO in the ν region of CO monomer. The predicted transition frequencies and spectroscopic parameters of excited states are in excellent agreement with the available experimental data, and these results can also be used as a guide to perform the further investigation for the infrared spectra of combination bands experimentally.
在刚性转子近似下，为 Ar-CO 配合物的基态和激发态构建了两个势能面（PES）。除了明显的 T 形结构外，首次在激发态 PES 上还发现了两个等效的线性结构。基于基态和激发态的 PES，进行了束缚态计算，以确定基态和激发态的转动能级。结合基态的实验光谱参数和转动能级的差异，我们对 CO 单体 ν 区域中两种同位素 Ar-CO 和 Ar-CO 的一个基频带和两个组合带的红外光谱进行了理论预测。预测的激发态跃迁频率和光谱参数与可用的实验数据非常吻合，这些结果也可用于指导进一步实验研究组合带的红外光谱。
