| 计算分子参量的留数方法 |
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| 引用本文： | 张令芬,李向平.计算分子参量的留数方法[J].广西大学学报(自然科学版),1997,22(4):327-330. |
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| 作者姓名： | 张令芬 李向平 |
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| 作者单位： | 广西大学化学系!南宁530004(张令芬)，北京理工大学应用数学系!北京100081(李向平) |
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| 摘 要： | 将复变函数论中的留数定量应用于分子轨道，建立了键级、电荷密度等分子参量的积分表达式，这这些参量的计算开辟了新途径，也为探讨分子的结构和性能的关系提供方便的工具。
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| 关 键 词： | 留数定理 量子化学计算 分子参量 分子轨道 |
The Residual Method in the Calculation of Molecular Perameters |
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| Zhang Lingfeng, Li Xiangping.The Residual Method in the Calculation of Molecular Perameters[J].Journal of Guangxi University(Natural Science Edition),1997,22(4):327-330. |
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| Authors: | Zhang Lingfeng Li Xiangping |
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| Abstract: | In this paper,Use the residual theorem in the theory of complex function to calculate moleculear orbitals. The formula in the integral form,whioh expresses the molecular parameters. (the distribution density of the charges in the molecule, the bond order of the molecule,etc... ) is established. Thus, We find a new way for the calculation of these parameters,and offer a convenient tool whiche can be used to stuely the retation between the molecular structure and the properties of the molecule. |
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| Keywords: | residual theorem bond order distribution density of the charges |
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