Practical Training on Adding Polarization Function to Basis Set for Molecular Orbital Calculation of Ethylene

Shin-ichi NAGAOKA; Hiroyuki TERAMAE; Umpei NAGASHIMA

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Practical Training on Adding Polarization Function to Basis Set for Molecular Orbital Calculation of Ethylene

机译：乙烯分子轨道计算基础集上增加极化函数的实践训练

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Adding a polarization function to a basis set for molecular orbital calculation is frequently useful for producing accurate representations of chemical bonding. This article explains practical training that could greatly promote intuitive understanding of the general idea of adding a 3d-type polarization function in a π-type molecular-orbital function. In the training, by using Microsoft Excel, students draw contour plots of the molecular orbitals supplemented with and without the polarization function in ethylene (CH_(2) = CH_(2)), and visualize the effect of the addition.

机译：将极化函数添加到分子轨道计算的基础集对于生成化学键的准确表示通常很有用。本文介绍了实践训练，可以极大地促进对在π型分子轨道函数中添加3d型极化函数的一般思想的直观理解。在培训中，通过使用Microsoft Excel，学生可以绘制带有和不带有乙烯中极化函数的分子轨道的等高线图（CH_（2）= CH_（2）），并可视化加成的效果。

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《Journal of Computer Chemistry, Japan -International Edition》 |2017年第1期|共3页
作者
Shin-ichi NAGAOKA; Hiroyuki TERAMAE; Umpei NAGASHIMA;
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Practical Training on Adding Polarization Function to Basis Set for Molecular Orbital Calculation of Ethylene

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