应用量子动力学RPMD研究化学反应
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- 英文论文题名：Applying RPMD to investigate chemical reactions
- 论文作者：李永乐
- 英文论文作者：Yongle Li ; Department of Physics ; and International Center of Quantum and Molecular Structures ; Shanghai University
- 年：2016
- 作者机构：上海大学物理系/量子与分子结构国际中心;
- 论文关键词：Reaction rate ; Ring-polymer molecular dynamics ; Quantum effects
- 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-第十九分会：化学中的量子与经典动力学
- 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-第十九分会 ; 化学中的量子与经典动力学
- 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：218k
- 原文格式：D
- 会议级别：全国
摘要
目前,化学反应的速率常数的确定在燃烧、大气、星际体系以及温室效应探索的化学反应动力学建模中起决定性作用。而实验和常用的理论如量子散射理论和过渡态理论均难以准确并快速地确定多原子反应的速率常数。近期应用于化学反应速率常数计算的ring-polymer分子动力学(RPMD)提供了一套高精度低消耗的计算方案。RPMD的理论基于如下事实:化学反应体系的量子配分函数,对应着一个高维相空间内模型体系的经典配分函数。该模型体系中,每一个原子用一系列由谐振势连接的经典粒子(bead)描述。通过对此模型体系的模拟计算,即可得到与之对应真实体系的反应速率常数。近年来RPMD已经在大量化学反应体系中获得了成功的应用,表明其是化学反应动力学研究中有效而可靠的理论方法。
The determination of chemical reaction coefficients plays central role in the chemical kinetics modeling of combustion, atmospheric and interstellar chemistry by offering key parameters. But it's still formidable to confirm the rate coefficients for poly-atom reactions accurately and efficiently, either via experiment or popular theories such as quantum scattering theory or transition state theory. A recently developed full dimensional approximate quantum dynamics, ring-polymer molecular dynamics(RPMD) provides an alternative for achieving high accuracy with less computational cost. Now RPMD has been applied to various kinds of chemical reactions, confirmed it is an efficient and reliable method for theoretical studies in chemical reaction dynamics.
The determination of chemical reaction coefficients plays central role in the chemical kinetics modeling of combustion, atmospheric and interstellar chemistry by offering key parameters. But it's still formidable to confirm the rate coefficients for poly-atom reactions accurately and efficiently, either via experiment or popular theories such as quantum scattering theory or transition state theory. A recently developed full dimensional approximate quantum dynamics, ring-polymer molecular dynamics(RPMD) provides an alternative for achieving high accuracy with less computational cost. Now RPMD has been applied to various kinds of chemical reactions, confirmed it is an efficient and reliable method for theoretical studies in chemical reaction dynamics.
引文
[1]Habershon,S.;Manolopoulos,D.E.;Markland,T.E.;Miller III,T.F.Ann.Rev.Phys.Chem.2013,64:387
[2]Li,Y.;Suleimanov,Y.V.;Yang,M.;Green,W.H.;Guo,H.J.Phys.Chem.Letters 2013,4:48.
[3]Li,Y.;Suleimanov,Y.;Guo,H.;J.Phys.Chem.Letters 2014,5:700.
[4]Zuo,J.;Li,Y.;Guo,H.;Xie,D.Q.J.Phys.Chem.A 2016,submitted.
[2]Li,Y.;Suleimanov,Y.V.;Yang,M.;Green,W.H.;Guo,H.J.Phys.Chem.Letters 2013,4:48.
[3]Li,Y.;Suleimanov,Y.;Guo,H.;J.Phys.Chem.Letters 2014,5:700.
[4]Zuo,J.;Li,Y.;Guo,H.;Xie,D.Q.J.Phys.Chem.A 2016,submitted.