| 计算小分子静电势的量子化学方法 |
| |
| 引用本文： | 李卫华 曹稳根. 计算小分子静电势的量子化学方法[J]. 信阳师范学院学报(自然科学版), 1995, 8(1): 77-80 |
| |
| 作者姓名： | 李卫华 曹稳根 |
| |
| 作者单位： | 安徽省宿州师专生化系 |
| |
| 摘 要： | 分子静电势（Molecular Electrostatic Potential)是研究分子的一个量子化学理论指数，它可以有来判断分子的整体性质，尤其是分子的反应活性,本文介绍了并评述了小分子的分子静电势的多种量子化学计算方法，对比给出了一些简单分子的分子静电势的计算结果，以便总结出各种方法的适用性。
|
| 关 键 词： | 分子静电势 量子化学方法 分子波函数 |
Quantum Chemical Methods of Calculating the Small Molecular Electrostatic Potential |
| |
| Li Weihua Cao Wengen. Quantum Chemical Methods of Calculating the Small Molecular Electrostatic Potential[J]. Journal of Xinyang Teachers College(Natural Science Edition), 1995, 8(1): 77-80 |
| |
| Authors: | Li Weihua Cao Wengen |
| |
| Abstract: | Molelcular electrostatic potential,a theory exponent of Quantum ChemistryfOr studying,can be used to judge the overall molecular propeties,Especially the molecule re-active activity. Several Quantum Chemical methods of caculating small molecular electro-static potential are indroduced and discussed. Furthermore,Some calculating results are pre-sented respectively so that the applicability of all kinds of methods can be summarized. |
| |
| Keywords: | Molecular electrostatic potential Small molecular Method of QuantumChemistry Calculating value. |
| 本文献已被 CNKI 维普 等数据库收录！ |
