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Xe-N₂O复合物的分子间势能面和振转光谱的理论研究

Ab initio Potential Energy Surface and Rovibrational Spectra of Xe-N₂O

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【Author】 CHEN, Jun-Xiana ZHU, Huaa XIE, Dai-Qian ,a,b Yan, Guo-Sena ( a Department of Chemistry, Sichuan University, Chengdu 610064) ( b Institute of Theoretical and Computational Chemistry, Department of Chemistry, Nanjing University, Nanjing 210093)

【机构】四川大学化学学院；四川大学化学学院成都610064；成都610064；成都610064；南京大学理论与计算化学研究所化学系；南京210093；

【摘要】采用CCSD(T)方法研究了范德华分子体系Xe N2 O复合物的势能面和振转光谱性质 .研究表明 ,该势能面有两个极小点 ,分别对应T构型和线性Xe ONN构型 .采用离散变量表象和Lanczos算法计算了体系的振转能级 .计算结果表明 ,CCSD(T)势能面支持 97个振动束缚态 ,并对能级进行了指认 .计算得到的Xe N2 O转动跃迁频率与实验值吻合得很好 .更多还原

【Abstract】 The intermolecular potential energy surface of Xe-N 2O has been calculated at CCSD(T) level with the AREP basis set for Xe and cc-pVTZ basis set for N and O. Two local potential minima were found to be located at the T-shaped Xe-N 2O and linear Xe-ONN geometries. The rovibrational energy levels were obtained in the Jacobi coordinates using the Lanczos algorithm and discrete variable representation. The calculated results show that the CCSD(T) potential supports 97 vibrational bound states of Xe-N 2O complexes. The calculated rotational transition frequencies were very close to the observed values.更多还原