HCO自由基?态光解动力学的理论研究
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- 英文论文题名：A Theoretical Study on HCO Photodissociation dynamics in ? State
- 论文作者：韩山雨 ; 周琳森 ; 郭华 ; 谢代前 ; 张劲松
- 英文论文作者：Shan-yu Han ; Lin-sen Zhou ; Hua Guo ; Dai-qian Xie ; Jing-song Zhang ; Institute of Theoretical and Computational Chemistry ; Key Laboratory of Mesoscopic Chemistry ; School of Chemistry and Chemical Engineering ; Nanjing University ; Department of Chemistry and Chemical Biology ; University of New Mexico ; Air Pollution Research Center ; University of California
- 年：2016
- 作者机构：南京大学化学化工学院理论与计算化学研究所介观化学教育部重点实验室;新墨西哥州大学化学与化学生物系;加州大学河滨分校化学系和空气污染研究中心;
- 论文关键词：HCO自由基 ; 震荡分布 ; 量子干涉
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十四分会：化学动力学
- 语种：中文
- 分类号：O643.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十四分会 ; 化学动力学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：212k
- 原文格式：D
- 会议级别：全国
摘要
HCO自由基在许多化学反应过程中是一个重要的反应中间体,其在?态的光解过程是一个研究Renner-Teller耦合的典型反应,理论和实验都有较多研究~([1]-[3])。以前理论计算发现产物转动分布有剧烈震荡,推测是由量子干涉造成~([2])。但早期实验却并未证实,实验结果和理论计算存在明显差别。最近张劲松小组在新的实验条件下发现产物分布存在震荡。本文用实波包的方法结合经典轨迹计算研究了该反应的产物转动分布,提出了一种机理,解释了其中造成产物剧烈震荡分布的量子干涉。
The oscillation in product distribution is always very interesting, implying that there may exist certain quantal phenomenon behind. The oscillation in rotational distribution of HCO photodissociation in its first band was first found in theoretical work, which was attributed to quantum interference but was not observed in experiment work. Recently our cooperator Jingsong Zhang's group has had the evidence of this oscillation. We have performed quantum wave packet and quasi classical trajectory calculation to investigate this oscillation. The initial rotational state of the parent molecule is found to have dramatical influence on the product which explain the reason for absence of the oscillation in previous experiment. A mechanism of quantum interference is provided in this work.
The oscillation in product distribution is always very interesting, implying that there may exist certain quantal phenomenon behind. The oscillation in rotational distribution of HCO photodissociation in its first band was first found in theoretical work, which was attributed to quantum interference but was not observed in experiment work. Recently our cooperator Jingsong Zhang's group has had the evidence of this oscillation. We have performed quantum wave packet and quasi classical trajectory calculation to investigate this oscillation. The initial rotational state of the parent molecule is found to have dramatical influence on the product which explain the reason for absence of the oscillation in previous experiment. A mechanism of quantum interference is provided in this work.
引文
[1]Goldfield,Evelyn M.;Gray,Stephen K.;Harding,Lawrence B.J.Chem.Phys.1993,99:5812.
[2]Loettgers,Andrea.;Untch Agathe.;Keller,Hans-Martin.;Schinke,Reinhard.;Werner,Hans-Joachim.;Bauer,Cornelia;Rosmus,Pavel.J.Chem.Phys.1997,106:3186.
[3]Neyer,D.W.;Kable,S.H.;Loison,JC.;Houston,P.L.;Goldfield,E.M.J.Chem.Phys.1992,97:9036..
[2]Loettgers,Andrea.;Untch Agathe.;Keller,Hans-Martin.;Schinke,Reinhard.;Werner,Hans-Joachim.;Bauer,Cornelia;Rosmus,Pavel.J.Chem.Phys.1997,106:3186.
[3]Neyer,D.W.;Kable,S.H.;Loison,JC.;Houston,P.L.;Goldfield,E.M.J.Chem.Phys.1992,97:9036..