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- W2022144996 abstract "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 2∏g, the S3− ground state is of 2B1 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." @default.
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- W2022144996 date "2007-08-01" @default.
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- W2022144996 title "The molecular structure and the analytical potential energy function of S2−and S3−" @default.
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- W2022144996 doi "https://doi.org/10.1088/1009-1963/16/8/033" @default.
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