反应力最小值与键解离和形成过程中动能和势能突变起始之间的对应关系。
Correspondence between the reaction force minimum and the onset of abrupt variations of the kinetic and potential energies in bond dissociation and formation.
作者信息
Politzer Peter, Gutiérrez-Oliva Soledad, Clark Timothy, Murray Jane S
机构信息
Department of Chemistry, University of New Orleans, New Orleans, LA, 70148, USA.
Laboratorio de Química Teórica Computacional (QTC), Facultad de Química, Pontificia Universidad Cátolica de Chile, Casilla 306, Correo 22, Santiago, Chile.
出版信息
J Mol Model. 2024 Aug 6;30(9):300. doi: 10.1007/s00894-024-06101-0.
CONTEXT
We demonstrate that the minimum of the reaction force curve of a diatomic or polyatomic molecule undergoing bond dissociation is significant in several respects. As has been pointed out in the past, it is the point at which the force opposing dissociation is strongest. It marks the boundary between the primarily structural stage of a bond dissociation (stretching) and the transition region between the stretched bond and independent atoms. We now show that the reaction force minimum is also where the kinetic and potential energy curves tend to change direction abruptly. At this point, the total energy E(R) has increased by about 27% of the dissociation energy, for both diatomic and polyatomic molecules.
METHODS
Dissociation curves are analyzed at the UHF/daug-cc-pV5Z level of theory using Gaussian 16.
背景
我们证明，双原子或多原子分子发生键解离时反应力曲线的最小值在几个方面具有重要意义。正如过去所指出的，这是抵抗解离的力最强的点。它标志着键解离的主要结构阶段（拉伸）与拉伸键和独立原子之间的过渡区域之间的边界。我们现在表明，反应力最小值也是动能和势能曲线趋于突然改变方向的地方。在这一点上，对于双原子和多原子分子，总能量E(R)增加了解离能的约27%。
方法
使用高斯16在UHF/daug-cc-pV5Z理论水平上分析解离曲线。
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