CAJ | 학술논문

采用准经典轨线方法研究了三个不同碰撞能下,反应C(~3P)+NO (X~2∏)→CN (X~2∑+)+O(~3P) 在Nyman等拟合的两个势能面(~2A″和~2A′)上反应物与产物之间的矢量相关.结果表明在两个势能面上产物的转动角动量矢量不仅取向,而且沿着y轴垂直于散射平面定向,产物的角动量定向依赖于碰撞能和势能面.同时,计算的四个重整化极化依赖微分截面显示产物在三个散射角被强烈极化,这与在两个势能面上的三个过渡态有关.
채용준경전궤선방법연구료삼개불동팽당능하,반응C(~3P)+NO (X~2∏)→CN (X~2∑+)+O(~3P) 재Nyman등의합적량개세능면(~2A″화~2A′)상반응물여산물지간적시량상관.결과표명재량개세능면상산물적전동각동량시량불부취향,이차연착y축수직우산사평면정향,산물적각동량정향의뢰우팽당능화세능면.동시,계산적사개중정화겁화의뢰미분절면현시산물재삼개산사각피강렬겁화,저여재량개세능면상적삼개과도태유관.
The vector corrections between products and reagents for the reaction C (~3P)+NO (X~2Π)→CN (X~2∑+)+O (~3P) are studied by means of quasiclassical trajectory (QCT) method at three different collision energies on two potential energy surfaces(PESs),~2A″ and ~2A′,given by Nyman.et al.[Phys.Chem.Chem.Phys 2000,2:613,Chem.Phys,2000,259:99].The results show that the product rotational angular momentum vector is not only aligned,but also along the y-axis perpendicular to the k-k′ scattering plane on both PESs,orientation of product angular momentum vector depends on collision energies and PESs.At the same time,the calculated four renormalized polarization-dependent differential cross section (PDDCSs) indicate that products are strongly polarized at three scattering angles,which can ascribe to three transition states on both PESs.