| Molecular Dipole Moment Computed with Ab Initio MKS Charges |
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| 作者姓名： | 樊建芬 王秋霞 夏其英 肖鹤鸣 B.van de Graaf |
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| 作者单位： | FAN Jian-Fen1② WANG Qu-Xia1 XIA Qi-Ying1 XIAO He-Ming2 B. van de Graaf 3 1(Department of Chemistry，Suzhou University，Suzhou 215006，China) 2(Department of Chemistry，University of Science and Technology，Nanjing 210094，China) 3(Faculty of Ch |
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| 基金项目： | The project was supported by the National Science Foundation (29773021)，Provincial Educational Foundation of Jiangsu (98KJB150001). |
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| 摘 要： | 1 INTRODUCTION Dipole moment (DM) can be measured by a variety of experimental methods1] or computed with atomic charge distribution directly derived from molecular orbital calculations2~10]. The average errors in DM computed with AM1, PM3 and MNDO methods for 125 organic compounds are 0.35 D, 0.45 D and 0.45 D, respectively2]. Feller et al. reported that the average errors in the computed DM at the HF level are 0.65 D, 0.49 D and 0.30 D with the basis set STO-3G, 3-21G and…
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| 关 键 词： | 分子偶极矩 计算 量子化学 电荷 MKS HF／6－311＋G（2d 2p） |
Molecular Dipole Moment Computed with Ab Initio MKS Charges |
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| B.van de Graaf.Molecular Dipole Moment Computed with Ab Initio MKS Charges[J].Chinese Journal of Structural Chemistry,2002,21(2):139-141. |
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| Authors: | Bvan de Graaf |
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| Abstract: | Molecular dipole moments computed at the levels of HF/STO-3G, HF/6-31G(d, p), HF/6-311+G(2d, 2p), MP2/6-31G(d, p) and MP2/6-311+G(2d, 2p) have been investigated. HF/6-311+G(2d, 2p) was found to be the relatively good choice to compute MKS charges for reproducing the experimental values of molecular dipole moments. Root mean square deviation of computed dipole moments for 21 small polar molecules is about 0.1969 D. |
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| Keywords: | molecular dipole moment MKS charge HF/6-311+G(2d 2p) |
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