Abstract

The time of the redistribution of the kinetic energy of atoms by intramolecular vibrational modes (the lower boundary of V−V energy exchange) of a phenol molecule is calculated via molecular dynamics using the quantum-classical approach and depending on the energy of excitation of the valence vibrations of the hydroxyl group.

中文翻译：

---

苯酚的OH基团拉伸振动激发的分子动力学模型

摘要

苯酚分子的分子内振动模式（V-V能量交换的下边界）通过原子动力学通过分子动力学计算并根据原子的激发能来重新分配原子的动能的时间。羟基的价振动。