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Calculation for Stretching Energy Levels of UF6 Molecule
Cheng Yan,Bai Yulin,Chen Xiangrong*,Gou Qingquan
Author NameAffiliationE-mail
Cheng Yan Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065  
Bai Yulin Department of Physics, Yibin University, Yibin 644000  
Chen Xiangrong* Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065; Institute of Physics, University of Tsukuba, Tsukuba 305-8571, Japan chen@cm.ph.tsukuba.ac.jp 
Gou Qingquan Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065  
Abstract:
A four-parameter nonlinear model is applied to describe the X-Y stretching modes of XY6octahedral molecules in the electronic ground state and used in the calculation of U-F stretches of UF6molecule. In this model, the Hamiltonian operator includes not only the anharmonic parameter, but also the dispersive parameters describing dipole-dipole interactions, reflecting the character of molecular stretching vibrations. The results obtained show that the model calculation describes the observed data well (with the accuracy within 1.0 cm-1) and reasonably predicts some new vibrational bands at accurate energies not yet observed.
Key words:  UF6, Stretching vibration, Energy levels, Nonlinear model
FundProject:国家自然科学基金资助项目(10274055).
UF6分子的模型伸缩振动能级的计算
程艳,白玉林,陈向荣*,苟清泉
摘要:
利用一个四参数非线性模型,对处于电子基态下的XY6型分子的X-Y键的伸缩振动进行了描述,并将其应用于计算UF6分子中U-F键的伸缩振动能级.计算中引入的模型Hamilton算符所包含的描述U-F键非谐振动的参数λ和描述U-F键之间的偶极-偶极相互作用参数ε1, ε2由实验值得出,波函数|ψn〉按形式为|n,α〉=|n1〉|n2〉|n3〉|n4〉|n5〉|n6〉的基函数集展开,从而把复杂的Hamilton方程转化为简单的矩阵代数方程.结果显示,该非线性模型能够较好地描述UF6分子的振动( 计算误差在1.0
关键词:  UF6  伸缩振动  能级  非线性模型
DOI:10.1088/1674-0068/16/4/261-264
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