| Kr-Xe体系势能曲线和光谱研究 |
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| 引用本文： | 汪凯,牛梅,陈侠,胡小龙,凤尔银.Kr-Xe体系势能曲线和光谱研究[J].安徽师范大学学报(自然科学版),2009,32(5):440-444. |
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| 作者姓名： | 汪凯 牛梅 陈侠 胡小龙 凤尔银 |
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| 作者单位： | 安徽师范大学,物理与电子信息学院,安徽,芜湖,241000;安徽师范大学,物理与电子信息学院,安徽,芜湖,241000;安徽师范大学,物理与电子信息学院,安徽,芜湖,241000;安徽师范大学,物理与电子信息学院,安徽,芜湖,241000;安徽师范大学,物理与电子信息学院,安徽,芜湖,241000 |
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| 基金项目： | 国家自然科学基金，安徽省自然科学基金 |
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| 摘 要： | 采用超分子耦合簇 CCSD(T)方法和有效核势aug-cc-PVXZ-PP(X=T,Q,5)基组,计算了Kr-Xe体系的相互作用势,并分别采用三种方案外推得到基底限值.不同基底和外推方法,势能曲线平衡位置在7.991-8.025a0,阱深在-158.42-153.24cm-1,计算了Kr-Xe体系振转能级和各同位素基振动态的纯转动跃迁频率,及相应的光谱常数,并与实验结果进行了比较.
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| 关 键 词： | Kr-Xe dimer CCSD(T) 势能曲线 束缚态能级 |
Study of the Potential Energy Curve and Spectrum of the Kr-Xe Dimer |
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| WANG Kai,NIU Mei,CHEN Xia,HU Xiao-long,FENG Er-yin.Study of the Potential Energy Curve and Spectrum of the Kr-Xe Dimer[J].Journal of Anhui Normal University(Natural Science Edition),2009,32(5):440-444. |
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| Authors: | WANG Kai NIU Mei CHEN Xia HU Xiao-long FENG Er-yin |
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| Institution: | WANG Kai,NIU Mei,CHEN Xia,HU Xiao-long,FENG Er-yin (College of Physics , Electrical Information,Anhui Normal University,Wuhu 241000,China) |
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| Abstract: | The interaction potential for the Kr-Xe dimer has been calculated by supermolecular and CCSD(T) approach with the basis sets of aug-cc-PVXZ-PP(X=T,Q,5).The CBS-limit value has been extrapolated by three kinds of schemes.According to the basis sets and the extrapolation schemes,the equilibrium position of the potential energy curve locates at 7.991-8.025a0 and the potential well depth ranges from-158.42cm-1 to-153.24cm-1.The rovibrational levels,the spectrums of pure rotational transitions in the vibrational... |
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| Keywords: | Kr-Xe dimer CCSD(T) |
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