The relations of bond length and force constant with the potential acting on an electron in a molecule.
The relations of bond length and force constant with the potential acting on an electron in a molecule.
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DOI：
10.1021/jp053642n
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发表时间：
2005-10
期刊：
影响因子：
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通讯作者：
Dong‐Xia Zhao;Li-Dong Gong;Zhong-Zhi Yang
中科院分区：
文献类型：
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作者：
Dong‐Xia Zhao;Li-Dong Gong;Zhong-Zhi Yang
在分子内，作用于电子的势（PAEM）被定义为局部电子与其余粒子的相互作用能，即，所有的原子核和剩余的电子首先推导了PAEM的形式，然后利用基于MELD程序包的从头算程序，计算了一系列双原子卤化物，即HX，LiX，NaX，X（2）分子（X= F，Cl，Br，I），H（2）O，NH（3）和一些有机分子的PAEM.通过比较PAEM的三维拓扑图，我们发现在每个化学键轴上都有一个沿着的鞍点。此外，通过D（Pb）的定义探索了力常数和键长与PAEM的良好线性相关性，D（Pb）是PAEM的绝对值（即，负的）的PAEM在鞍点沿着化学键轴。通过对PAEM和分子静电势的定义和数值计算结果的分析，指出了它们之间的区别。
Within a molecule, the potential acting on an electron (PAEM) is defined as the interaction energy of a local electron with the rest of the particles, i.e., all nuclei and remaining electrons. The formalism of the PAEM is first derived, and the calculated PAEMs are then obtained by using the ab initio program based on the MELD program package for a series of diatomic halides, namely, HX, LiX, NaX, and X(2) molecules (X= F, Cl, Br, and I), as well as H(2)O and NH(3), and some organic molecules. By comparing the 3D topological graphs of the PAEMs, we found that there is a saddle point along every chemical bond axis. Further, the good linear correlations of the force constant and bond length with the PAEMs are explored through a definition of D(pb), which is the absolute value (i.e., the negative) of the PAEM at the saddle point along the chemical bond axis. In addition, the difference between the PAEM and molecular electrostatic potential (MEP) is pointed out by analyzing both their definitions and numerical results.