| C2D2和C2H2分子键-键耦合研究 |
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| 引用本文： | 杨生福,朱清时.C2D2和C2H2分子键-键耦合研究[J].物理化学学报,1998,14(7):601-608. |
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| 作者姓名： | 杨生福 朱清时 |
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| 作者单位： | Open Laboratory of Bond-Selective Chemistry and the Institute for Advanced Studies,University of Science and Technology of China,Hefei 230026 |
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| 摘 要： | 采用Morse根于描述C_2D_2分子中C－D键的伸缩振动，用谐振子描述C－C键伸缩振动，更新构造了C2D2分子的振动哈密顿，自行设计了非线性最小二乘拟合程序，并用它对C2D2分子的伸缩振动能级进行拟合，得到了基本的势能参数．理论计算与实验结果符合得很好，拟会的标准差为1.14cm－1；利用这些参数进一步计算了C2H2和C2D2的振动能级．
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| 关 键 词： | 局域模模型 间正模模型 键键耦合 |
| 收稿时间： | 1997-10-09 |
| 修稿时间： | 1998-01-15 |
The Inter-bond Coupling of C_2D_2 and C_2H_2 Molecules |
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| Yang Shengfu, Zhu Qingshi.The Inter-bond Coupling of C_2D_2 and C_2H_2 Molecules[J].Acta Physico-Chimica Sinica,1998,14(7):601-608. |
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| Authors: | Yang Shengfu Zhu Qingshi |
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| Institution: | Open Laboratory of Bond-Selective Chemistry and the Institute for Advanced Studies,University of Science and Technology of China,Hefei 230026 |
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| Abstract: | The local mode model was used to describe the stretching vibration of C-D bonds ofC2D2, while C-C bonds was described in terms of the normal mode model. Hamiltonian was set upand used in non-linear least-squares program to derive the potential parameters. The calculationagree well with observation with a standard deviation of 1.14cm-1.The derived parameters werethen used to predict those unexplored strtetching vibrational states of C2D2and C2H2 |
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| Keywords: | Local mode model Normal mode model Inter-bond coupling |
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