论文标题
HC3N + CN势能表面中的远程复合物：从头算和分子间电位
Long-Range Complex in the HC3N + CN Potential Energy Surface: Ab Initio Calculations and Intermolecular Potential
论文作者
论文摘要
在这项工作中，我们表征了初始的范德华加合物在氰基乙炔HC3N和氰基自由基之间反应的势能表面。 CN-HC3N加合物的几何形状已通过使用Ab stario方法的计算进行了优化。结果表明，加合物的能量位于反应物下方。此外，将加合物与PE的重要中间体联系起来的鞍点已经定位，反应物下方的能量下方。已经进行了分子间电位的计算，结果表明，范德华加合物的能量高于从头算方法中估计的能量。
In this work we characterize an initial van der Waals adduct in the potential energy surface of reaction between cyanoacetylene HC3N and the cyano radical. The geometry of the CN-HC3N adduct has been optimized through calculations employing ab initio methods. Results show that the energy of the adduct lays below the reactants. Additionally, a saddle point that connects the adduct to an important intermediate of the PES has been localized, with energy below the reactants. Calculations of the intermolecular potential have been performed and results show that the energy of the van der Waals adduct is higher than estimated with the ab initio methods.
