激发态
放松(心理学)
三原子分子
统计物理学
振动能量弛豫
国家(计算机科学)
热的
势能
势能面
反应动力学
基态
化学
原子物理学
物理
计算机科学
热力学
量子力学
算法
从头算
分子
社会心理学
心理学
作者
Debasish Koner,Raymond J. Bemish,Markus Meuwly
标识
DOI:10.1021/acs.jpca.0c01870
摘要
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energy surfaces for ground and electronically excited state species need to be computed and represented with high accuracy, and quasiclassical or quantum nuclear dynamics simulations provide the basis for determining the relevant rates. These include thermal reaction rates, state-to-state cross sections, and vibrational relaxation rates. For exemplary systems (i.e., [NNO], [NOO], and [CNO]), all individual steps are described, and a literature overview for them is provided. Finally, as some of these quantities involve considerable computational expense, for the example of state-to-state cross sections, the construction of an efficient model based on neural networks is discussed. All such data is required and being used in more coarse-grained computational fluid dynamics simulations.
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