CAJ | 학술논문

采用准经典轨线方法研究了碰撞反应Ca+RBr(R=CH3,C2H5和n-C3H7)的矢量相关性质和产物CaBr分子的转动取向.计算了不同碰量相关撞能情况下产物分子的转动取向参数和反应物与产物之间的矢分布几率函数矢量相关由角分布函数P(θr)!P(φr)和P(θr,φr)以及极化相关微分截面来描述.Ca+CH3Br反应产物CaBr的P(θr)峰值大于Ca+C2H5Br和Ca+n-C3H7Br反应产物CaBr的P(θr)峰值.对于反应Ca+RBr的P(θr)在φr=3π/2处的峰值明显大于φr=π/2处的峰值.计算结果表明,在碰撞反应过程中,产物CaBr分子的转动角动量不仅发生取向,而且沿着垂直于散射面方向发生定向;产物CaBr分子强烈地沿着反应物相对速度方向向前散射;产物分子转动角动量的定向和取向将不同程度地影响产物的散射方向.
채용준경전궤선방법연구료팽당반응Ca+RBr(R=CH3,C2H5화n-C3H7)적시량상관성질화산물CaBr분자적전동취향.계산료불동팽량상관당능정황하산물분자적전동취향삼수화반응물여산물지간적시분포궤솔함수시량상관유각분포함수P(θr)!P(φr)화P(θr,φr)이급겁화상관미분절면래묘술.Ca+CH3Br반응산물CaBr적P(θr)봉치대우Ca+C2H5Br화Ca+n-C3H7Br반응산물CaBr적P(θr)봉치.대우반응Ca+RBr적P(θr)재φr=3π/2처적봉치명현대우φr=π/2처적봉치.계산결과표명,재팽당반응과정중,산물CaBr분자적전동각동량불부발생취향,이차연착수직우산사면방향발생정향;산물CaBr분자강렬지연착반응물상대속도방향향전산사;산물분자전동각동량적정향화취향장불동정도지영향산물적산사방향.
The quasiclassical trajectory method is used to study the vector correlations of the reactions Ca+RBr (R=CH3, C2H5 and n-C3H7Br) and the rotational alignment of product CaBr. The product rotational alignment parameters at different collision energies and the vector correlations between the reagent and product are numerically calculated. The vector correlations are described by using the angle distribution functions P(θr), P(φr), P(θr, φr) and the polarization-dependent differential cross sections (PDDCSs). The peak values of P(θr) of the product CaBr from Ca+CH3Br are larger than those from Ca+C2H5Br and Ca+n-C3H7Br. The peak of P(θr) at φr= 3π/2 is apparently stronger than that at φr= x/2 for the three reactions Ca+RBr. The calculation results show that the rotational angular momentum of the product CaBr is not only aligned, but also oriented along the direction which is perpendicular to the scattering plane.The product CaBr molecules are strongly scattered forward. The orientation and alignment of the product angular momentum will affect the scattering direction of the product molecules to varying degrees.