| Ar-D232S复合物的转动光谱理论研究 |
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| 引用本文： | 雷金平,周燕子,谢代前.Ar-D232S复合物的转动光谱理论研究[J].化学物理学报,2013,26(6):656-660. |
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| 作者姓名： | 雷金平 周燕子 谢代前 |
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| 作者单位： | 南京大学化学化工学院理论与计算化学研究所，教育部介观化学重点实验室，南京210093;南京大学化学化工学院理论与计算化学研究所，教育部介观化学重点实验室，南京210093;南京大学化学化工学院理论与计算化学研究所，教育部介观化学重点实验室，南京210093 |
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| 摘 要： | 对Ar-D232S转动光谱进行了理论研究．该体系的分子间势能面是由最近报道的Ar-D232S体系的从头算三维势能面转换而来．通过采用径向离散变量表象与角度有限基组表象相结合的方法和Lanczos算法，计算了复合物的转动能级和波函数．结果表明，理论计算得到的转动跃迁频率和结构参数与实验值吻合较好
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| 关 键 词： | 转动光谱，范德华复合物，分子结构 |
Theoretical Study on the Rotational Spectra of Ar-D232S Complex |
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| Jin-ping Lei,Yan-zi Zhou and Dai-qian Xie.Theoretical Study on the Rotational Spectra of Ar-D232S Complex[J].Chinese Journal of Chemical Physics,2013,26(6):656-660. |
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| Authors: | Jin-ping Lei Yan-zi Zhou and Dai-qian Xie |
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| Institution: | Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China;Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China;Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China |
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| Abstract: | We report a theoretical study on the rotational spectra of Ar-D232S. The intermolecular po-tential energy surface was transformed from our latest ab initio three-dimensional potentialof Ar-D232S. The rotational energy levels and wavefunctions of the complex were calcu-lated by using the radial discrete variable representation/angular finite basis representation method and the Lanczos algorithm. The calculated rotational transition frequencies and structural parameters were found to be in good agreement with the available experimental |
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| Keywords: | Rotational spectrum Van der Waals complex Molecular structure |
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