| SF,F_2和SF_2分子的结构与势能函数 |
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| 引用本文： | 耿振铎,俎万民,樊晓伟.SF,F_2和SF_2分子的结构与势能函数[J].河南师范大学学报(自然科学版),2005,33(1):37-40. |
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| 作者姓名： | 耿振铎 俎万民 樊晓伟 |
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| 作者单位： | 1. 河南师范大学,物理与信息工程学院,河南,新乡,453007
2. 许昌职业技术学院,师范教育系,河南,许昌,461000 |
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| 基金项目： | 教育部留学回国人员科研启动基金，河南省高校杰出科研人才创新工程项目 (2003KYCX005) |
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| 摘 要： | 在6 311+G(2df,2pd) 和6 311+G(p,d)基组水平上,采用二次组态相互作用(QCISD)方法,对 SF2,SF,F2 分子进行了理论计算,得到了它们的结构参数、能量、谐振频率和力学性质,其结果与实验值符合得非常好.在此计算的基础上,用二原子分子Murrell Sorbie势能函数得到了 SF和 F2 分子的势能曲线,并推导出其光谱数据和力常数, 通过多体展式理论方法推导出了SF2 分子的解析势能函数,该函数正确反映了SF2 分子的结构特征和能量变化.
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| 关 键 词： | SF2 SF 分子结构 谐振频率 势能函数 |
| 文章编号： | 1000-2367(2005)01-0037-04 |
| 修稿时间： | 2004年7月15日 |
The Structure and Potential Energy Functions of SF,F2 and SF2 |
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| GENG Zhen-duo,CU Wan-min,FAN Xiao-wei.The Structure and Potential Energy Functions of SF,F2 and SF2[J].Journal of Henan Normal University(Natural Science),2005,33(1):37-40. |
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| Authors: | GENG Zhen-duo CU Wan-min FAN Xiao-wei |
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| Institution: | GENG Zhen-duo~1,CU Wan-min~2,FAN Xiao-wei~1 |
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| Abstract: | By using the QCISD method with the basis sets of 6-311 G(2df,2pd) and 6-311 G(p,d), the theoretical calculations were carried on the molecules of SF_2, SF and F_2. The structure parameters, energies, harmonic frequencies and force constants were obtained, and the calculations are in good agreement with the experimental results. Based on these calculations, the potential curves of SF and F_2 were obtained by using the Murrell-Sorbi potential energy function, the data of optical spectrum and force constants were also deducted. The analytical potential energy function of SF_2 has also been derived based on the many-body expansion theory. The structure characters and the changes of energy were reflected correctly by this function. |
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| Keywords: | SF_2 SF molecular structure harmonic frequencies potential energy function |
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