H+BrF反应能态的准经典分析  

Quasi-Classical Analysis of Energy States for H+BrF Reaction

作　　者：齐艳[1] 张小楠 QI Yan;ZHANG Xiaonan(School of Science,Dalian Jiaotong University,Dalian 116028,China)

机构地区：[1]大连交通大学理学院,辽宁大连116028

出　　处：《大连交通大学学报》2022年第5期118-120,共3页Journal of Dalian Jiaotong University

基　　金：辽宁省教育厅科学研究计划资助项目(JDL2017012);辽宁省教育厅青年基金资助项目(LJKQ2022309)。

摘　　要：用准经典轨线的方法在LEPS势能面上研究了H+BrF(ν=0,J=0)反应.在低能量范围0.001~0.2 kcal/mol,两个宏观通道的反应截面随着碰撞能增加减少,并且HBr的生成率提高.碰撞能增加会导致产物HBr和HF转动能与平动能分量之和增加,同时描述了HF在碰撞能1.0 kcal/mol的分布,结果表明微观直接反应产量较低.The H+BrF(v=0,J=0)reaction system is studied by using quasi-classical trajectory method on the extended Lond-Eyring-Polanyi-Sato potential energy surface.In a low collision energy range 0.001-2.0 kcal/mol,the cross-sections of the two macroscopic channels is decreased with increasing collision energy,and the reaction prefers to produce HBr.The mean energy fractions and vibrational fractions disposed into the products of HBr and HF are in reasonably agreement with the experiment results.The increasing of collision energy leads to the increase of R′>+T′>.The rovibrational distribution of the HF at 1.0 kcal/mol is also presented and discussed.The direct reaction at the initial condition is colder in this study.

关 键 词：准经典轨线 H+BrF反应 反应终态分析 

分 类 号：O641[理学—物理化学]