论文标题
原子氧O（3p）与丙烯腈的反应的计算分析
A computational analysis of the reaction of atomic oxygen O(3P) with acrylonitrile
论文作者
论文摘要
这项工作的重点是通过电子结构计算，在原子氧基态O（3p）和丙烯腈CH2CN（也称为乙烯基氰化物或氰基乙烯）中的原子氧之间的远程相互作用复合物的表征。已经使用了不同的从头算法，以了解哪种功能可以更好地描述远程交互。工作的结果表明，B2PlyPD3给出了对远程相互作用的最佳描述，而CAM-B3LYP表示化学精度和计算成本之间的最佳折衷。
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.
