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Theoretical Study on the Rotational Spectra of Ar-D232S Complex
Jin-ping Lei, Yan-zi Zhou, Dai-qian Xie*
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China
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
Key words:  Rotational spectrum, Van der Waals complex, Molecular structure
FundProject:
Ar-D232S复合物的转动光谱理论研究
雷金平, 周燕子, 谢代前*
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
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
关键词:  转动光谱,范德华复合物,分子结构
DOI:10.1063/1674-0068/26/06/656-660
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