Ma Hongyu, Zhang Chengyuan, Song Yuzhi, Ma Fengcai, Li Yongqing
Department of Physics, Liaoning University, Shenyang 110036, China.
Collaborative Innovation Center of Light Manipulations and Applications, Shandong Normal University, Jinan 250358, China.
J Phys Chem A. 2021 Jul 1;125(25):5490-5498. doi: 10.1021/acs.jpca.1c02413. Epub 2021 Jun 17.
A full three-dimensional global potential energy surface (PES), covering the whole configuration space, is reported first for the title system by fitting high-level energies at the multireference configuration interaction level with the aug-cc-pV6Z basis set. In this work, the many-body expansion method is invoked to fit the innate character of the CH(1″) PES. The topographical features are examined in detail based on the new global PES and in accordance with the other calculations from the energies, which show the correct behavior at the C(P) + H(Σ) and CH(Π) + H(S) dissociation limits. Using a time-dependent wave packet method, we provide insights into the dynamics behavior for reaction of C(P) + H(Σ) → CH(Π) + H(S). The integral cross sections and reaction probabilities increase monotonically in terms of the collision energy.
首先通过在多参考组态相互作用水平下使用aug-cc-pV6Z基组拟合高水平能量，报道了标题体系完整的三维全局势能面（PES），该势能面覆盖了整个构型空间。在这项工作中，采用多体展开方法来拟合CH(1″)势能面的固有特性。基于新的全局势能面并结合来自能量的其他计算，详细研究了地形特征，这些计算在C(P) + H(Σ)和CH(Π) + H(S)解离极限处显示出正确的行为。使用含时波包方法，我们深入了解了C(P) + H(Σ) → CH(Π) + H(S)反应的动力学行为。积分截面和反应概率随碰撞能量单调增加。
