Title: A computational analysis of the reaction of atomic oxygen O(3P) with acrylonitrile Show Chinese title

Title: 原子氧 O(3P) 与丙烯腈的反应计算分析

Abstract: The work is focused on the characterization of a long-range interacting complex in the reaction between atomic oxygen, in its ground state O(3P) and acrylonitrile CH2CHCN, also known as vinyl cyanide or cyano ethylene, through electronic structure calculations. Different ab initio methods have been used in order to understand which functional provides a better description of the long-range interaction. The results of the work suggest that B2PLYPD3 gives the best description of the long-range interaction, while CAM-B3LYP represents the best compromise between chemical accuracy and computational cost. Show Chinese abstract

Abstract: 这项工作专注于通过电子结构计算，在基态O(3P)的原子氧与丙烯腈CH2CHCN（也称为乙烯基氰或氰基乙烯）之间的反应中，对长程相互作用的复杂情况进行表征。 不同的从头算方法已被用于了解哪种功能函数能更好地描述长程相互作用。 这项工作的结果表明，B2PLYPD3对长程相互作用的描述最好，而CAM-B3LYP在化学精度和计算成本之间提供了最佳折中。