摘要
准经典轨线法 (QCT)是目前理论上研究高振动激发态大分子碰撞传能的常用方法之一 ,本文用QCT方法计算了高振动激发态的C6H6 与N2 、O2 的碰撞传能 通过计算发现 ,与N2 、O2碰撞时 ,C6H6 的每次碰撞平均振动失能值与实验结果符合较好 计算结果表明 ,高振动激发态的C6H6 失去的振动能传到了N2 、O2 的振动自由度上 ,即V V传能 通过分析每一条轨线 ,发现了直接碰撞、络合碰撞及颤动碰撞三种碰撞类型 。
Quasiclassical trajectory calculation(QCT)if used frequently for studying collisional energy transfer between highly vibrationally excited molecules and bath gases In this paper,the QCT calculations of the energy transfer between highly vibrationally excited C 6H 6 and N 2 and O 2 were performed The calculations show that the vibrational energy transferred per collision,-〈△E vib 〉 of C 6H 6,is better in accord with the experiment,and the vibrational energy of C 6H 6 transferred mainly to the vibrational contributions of N 2 and O 2,so they are V V energy transfer Analyzing every trajectory identifies three types of collisions They are direct,complex and chattering collisions This is in completely accord with the calculations in other papers
出处
《淄博学院学报（自然科学与工程版）》
1999年第1期33-38,共6页
Journal of Zibo University(Natural Sciences and Engineering)
关键词
高振动激发态
碰撞传能
QCT计算
highly vibrationally excited state
collisional energy transfer
QCT calculation
