中国物理B ›› 2007, Vol. 16 ›› Issue (8): 2356-2360.doi: 10.1088/1009-1963/16/8/033
刘玉芳1, 韩晓琴1, 孙金锋1, 李俊玉2
Liu Yu-Fang(刘玉芳)a), Li Jun-Yu(李俊玉)a)b), Han Xiao-Qin(韩晓琴)a), and Sun Jin-Feng(孙金锋)a)
摘要: In this paper, the equilibrium geometry, harmonic frequency and dissociation energy of S2- and S3- have been calculated at QCISD/6-311++G(3d2f) and B3P86/6-311++G(3d2f) level. The{ }S2- ground state is of -Pig, the S3- ground state is of -B1 and S3- has a bent (C2V) structure with an angle of 115.65℃ The results are in good agreement with these reported in other literature. For S3- ion, the vibration frequencies and the force constants have also been calculated. Base on the general principles of microscopic reversibility, the dissociation limits has been deduced. The Murrell--Sorbie potential energy function for S2- has been derived according to the ab initio data through the least-squares fitting. The force constants and spectroscopic data for S2- have been calculated, then compared with other theoretical data. The analytical potential energy function of S3- have been obtained based on the many-body expansion theory. The structure and energy can correctly reappear on the potential surface.
中图分类号: (General molecular conformation and symmetry; stereochemistry)