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氢化物双原子分子势能曲线的能量自洽法研究

物理学报, 2004, 53(6): 1753-1758.
DOI: 10.7498/aps.53.1753
CSTR: 32037.14.aps.53.1753

Studies on the potential energy curves of hydride diatomic molecules using energy consistent method

Acta Phys. Sin., 2004, 53(6): 1753-1758.
DOI: 10.7498/aps.53.1753
CSTR: 32037.14.aps.53.1753
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  • 摘要

    使用能量自洽法较系统地研究了部分氢化物及其同位素双原子分子的一些电子基态和激发态的势能：NaH，RbH分子的X1Σ+态，同位素分子HF和DF，H35Cl和D35Cl，6LiH，6LiD和7LiH的Ｘ１Σ+态，BH分子的a3Π,b3Σ-激发态，CH分子的A2Δ激发态和BeH分子的A2Π激发态.不仅得到了与基于实验的Rydberg-Klein-Rees势能或Inverted Perturbation Approach值或Configuration Interaction理论数据符合得很好的势能，而且获得了其他

     

    Abstract

    By using QCISD/6-311G（d）method, the ground state of SO-2, and its energy, harmonic frequencies, force constants have been calculated. The calculated results are in good agreement with the experimental ones. The analytical potential energy function of SO-2 has been derived based on the many-body expansion theory. The structure and energy of SO-2 can correctly reappear on the potential surface.

     

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