Force constant decomposition for penta-coordinated XH3 Cl2 - (X = C, Si, Ge) structures,Journal of Computational Chemistry

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Force constant decomposition for penta-coordinated XH3 Cl2 - (X = C, Si, Ge) structures
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-04-29 , DOI: 10.1002/jcc.25226
Ken Sakata ₁

Affiliation

Based on the energy decomposition analysis of an interacting system, we propose a method for force constant decomposition analysis with respect to the specific normal coordinate. Using the presented method, we examined the penta‐coordinated XH3Cl2− system (X = C, Si, Ge), which possesses a three‐center four‐electron bond. The origin of the difference in the stability of the penta‐coordinated D3h structures was clearly shown to be the effect of electron delocalization–polarization term. © 2018 Wiley Periodicals, Inc.

中文翻译：

五配位 XH3 Cl2 - (X = C, Si, Ge) 结构的力常数分解

基于相互作用系统的能量分解分析，我们提出了一种关于特定法向坐标的力常数分解分析方法。使用所提出的方法，我们检查了具有三中心四电子键的五配位 XH3Cl2− 系统（X = C、Si、Ge）。五配位 D3h 结构稳定性差异的起源清楚地表明是电子离域极化项的影响。© 2018 威利期刊公司。

更新日期：2018-04-29

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