The radiative association (RA) rate constant is computed for the formation of the diatomic sodium chloride (NaCl) molecule in the temperature interval 1 K–30 K. At these temperatures, RA of NaCl through non-adiabatic dynamics is important. A scattering program has been implemented to carry out calculations of RA cross sections, accounting for coupled dynamics on the lowest ionic and the lowest neutral diabatic ¹Σ⁺ states. The study shows that the non-adiabatic treatment gives a cross section that exceeds that of conventional adiabatic dynamics by one to four orders of magnitude. The contribution to the RA rate constant from Na and Cl approaching each other in the A¹Π state has also been computed using an established quantum mechanical method. Ab initio data from the literature have been used for the potential energy curves, the diabatic coupling, and the electric dipole moments of NaCl.

中文翻译：

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通过辐射缔合形成氯化钠：计算说明了非绝热动力学。

计算在1 K–30 K温度区间内双原子氯化钠（NaCl）分子形成的辐射缔合（RA）速率常数。在这些温度下，通过非绝热动力学的NaCl RA很重要。甲散射程序已被实现来执行RA的横截面的计算，占在最低的离子和最低中性非绝热耦合动力学^1点Σ ⁺的状态。研究表明，非绝热处理的横截面比常规绝热动力学的横截面大一到四个数量级。以选自Na和Cl的RA速率常数的贡献在A彼此接近¹ Π状态还是用规定的量子力学方法计算。来自文献的从头算数据已用于NaCl的势能曲线，非绝热耦合和电偶极矩。