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《Journal of Southwest University(Natural Science Edition)》 2009-01
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Structure and Analytic Potential Energy Function of the Molecule CS_2

YUYan1,LINGHU Rong-feng1,2,LVBing1,2,YANG Xiang-dong21. School of Science,Guizhou Normal University,Guiyang 550001,China;2. Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065,China  
The density function (B3LYP) method has been used to optimize the possible ground-state structures of the CS2 molecule. The results show that the ground state of CS2 molecule has D∞h symmetry and is in the X1Σ+ state. The parameters of its structure are RCS=0.156 05 nm and De=16.795 9 eV. The potential energy function of CS2 has been derived from the many-body expansion theory. The potential energy function correctly describes the configuration and the dissociation energy of the ground-state molecule.
【Fund】: 国家自然科学基金资助项目(10574096);; 高等学校博士学科点专项科研基金资助项目(20050610010);; 贵州省教育厅自然科学基金资助项目(2005105)
【CateGory Index】: O561.1
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