AN APPROACH TO COMPUTING ELECTROSTATIC CHARGES FOR MOLECULES
AN APPROACH TO COMPUTING ELECTROSTATIC CHARGES FOR MOLECULES
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DOI：
10.1002/jcc.540050204
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发表时间：
1984-01-01
影响因子：
3
通讯作者：
KOLLMAN, PA
中科院分区：
文献类型：
--
作者：
SINGH, UC;KOLLMAN, PA
我们提出了一种通过量子力学计算得出净原子电荷的方法，该方法使用量子力学计算的静电势与部分电荷模型的静电势的最小二乘拟合。我们的计算方法类似于 Momany [J.物理。 Chem.,82, 592 (1978)]，Smit、Derissen 和 van Duijneveldt [Mol。 Phys.,37, 521 (1979)]，以及 Cox 和 Williams [J.计算。 Chem.,2, 304 (1981)]，但在选择评估潜力的位置的方法上有所不同。在本文中，我们介绍了分子 H2O、CH3OH、(CH3)2O、H2CO、NH3、(CH3O)2PO、脱氧核糖、核糖、腺嘌呤、9-CH3 腺嘌呤、胸腺嘧啶、1-CH3 胸腺嘧啶、鸟嘌呤、9-CH3 鸟嘌呤、胞嘧啶、1-CH3 胞嘧啶、尿嘧啶和 1-CH3 尿嘧啶的应用。我们还解决了“孤对”的包含问题、它们的位置和费用。
We present an approach for deriving net atomic charges fromab initioquantum mechanical calculations using a least squares fit of the quantum mechanically calculated electrostatic potential to that of the partial charge model. Our computational approach is similar to those presented by Momany [J. Phys. Chem.,82, 592 (1978)], Smit, Derissen, and van Duijneveldt [Mol. Phys.,37, 521 (1979)], and Cox and Williams [J. Comput. Chem.,2, 304 (1981)], but differs in the approach to choosing the positions for evaluating the potential. In this article, we present applications to the molecules H2O, CH3OH, (CH3)2O, H2CO, NH3, (CH3O)2PO, deoxyribose, ribose, adenine, 9‐CH3adenine, thymine, 1‐CH3thymine, guanine, 9‐CH3guanine, cytosine, 1‐CH3cytosine, uracil, and 1‐CH3uracil. We also address the question of inclusion of “lone pairs,” their location and charge.