态-态分辨反应动力学理论方法的研究
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- 英文论文题名：Theoretical Development on State-to-state Reactive Scattering
- 论文作者：孙志刚
- 英文论文作者：Zhigang Sun ; Institut of Chemical Physics ; Chinese Academy of Sciences
- 年：2016
- 作者机构：大连化学物理研究所分子反应动力学国家重点实验室;
- 论文关键词：反应动力学 ; 量子波包方法 ; 态-态分辨 ; 过渡态方法
- 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-第十八分会：电子结构理论方法的发展与应用
- 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-第十八分会 ; 电子结构理论方法的发展与应用
- 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：108k
- 原文格式：D
- 会议级别：全国
摘要
态-态分辨的量子反应动力学方法,在化学反应动力学中,是实现和交叉分子束实验结果比较的必备的理论方法。基于量子波包方法,可以实现态-态分辨的反应动力学理论的方法有:①反应物产物解耦合的方法;②反应物坐标方法;③产物坐标方法④过渡态波包方法以及超球坐标方法。各种方法各有优劣,针对各种方法的实现细节,以及各种有效实现量子波包的数值方法,在本报告中将做讨论。最后针对态-态分辨量子波包方法的具体应用,Cl+HD及其同位素的反应共振态的研究,以及O+O_2同位素效应的研究,和Cl+H_2O反应中初始态对于反应的影响,也做初步探讨。
State-to-state theoretical method is of vital importance in a chemical reaction dynamics study, which provides the most detailed information to compare with the experiment by molecular crossed-beams.Based up quantum wavepacket method, there are several approaches to accomplish this goal:①Reactant-Product Decoupling Method;②Reactant Coordinate based Method;③Product Coordinate Based Method ④Transition State Theory based method and hyperspherical coordinate based method.Each method has its owner advantages and disadvantages.Their applications, such studies on the reactive resonance in Cl+HD reaction, isotope effect in O+O_2 reaction and initial vibrational excitation effects in Cl+H_2O reaction, will be briefly discussed.
State-to-state theoretical method is of vital importance in a chemical reaction dynamics study, which provides the most detailed information to compare with the experiment by molecular crossed-beams.Based up quantum wavepacket method, there are several approaches to accomplish this goal:①Reactant-Product Decoupling Method;②Reactant Coordinate based Method;③Product Coordinate Based Method ④Transition State Theory based method and hyperspherical coordinate based method.Each method has its owner advantages and disadvantages.Their applications, such studies on the reactive resonance in Cl+HD reaction, isotope effect in O+O_2 reaction and initial vibrational excitation effects in Cl+H_2O reaction, will be briefly discussed.
引文
[1]Bin Zhao,Zhigang Sun,Hua Guo J.Chem.Phys.142(2015)024101(Communication)
[2]Bin Zhao,Zhigang Sun,Hua Guo,JACS,2015,137:15964
[3]Zhigang Sun,H.Guo*,D.H.Zhang*,J.Chem.Phys.132(2010)084112
[4]Bin Zhao,Zhigang Sun*,Huo Guo*,J.Chem.Phys.141(2014)154112
[5]Zhigang Sun*,Weitao Yang*,Donghui Zhang*,PCCP(Perspective,Invited)14(2012)1827
[6]Wentao Li,Donghui Zhang,Zhigang Sun*,J.Phys.Chem.A 118(2014)9801
[7]Yaqin Li,Zhigang Sun*,Bin Jiang,Daiqian Xie,R.Dawes*,H.Guo*,J.Chem.Phys.141(2014)081102(communication)
[8]Zhigang Sun,Dequan Yu,Wenbo Xie,Jiayi Hou,Hua Guo,Richard Dawes 142(2015)174312
[9]Tiangang Yang,Jun Chen,Tao Wang,Chunlei Xiao,Zhigang Sun,Long Huang,Tao Wang,Dongxu Dai,Xueming Yang,Donghui Zhang,Science,347(2015)60
[2]Bin Zhao,Zhigang Sun,Hua Guo,JACS,2015,137:15964
[3]Zhigang Sun,H.Guo*,D.H.Zhang*,J.Chem.Phys.132(2010)084112
[4]Bin Zhao,Zhigang Sun*,Huo Guo*,J.Chem.Phys.141(2014)154112
[5]Zhigang Sun*,Weitao Yang*,Donghui Zhang*,PCCP(Perspective,Invited)14(2012)1827
[6]Wentao Li,Donghui Zhang,Zhigang Sun*,J.Phys.Chem.A 118(2014)9801
[7]Yaqin Li,Zhigang Sun*,Bin Jiang,Daiqian Xie,R.Dawes*,H.Guo*,J.Chem.Phys.141(2014)081102(communication)
[8]Zhigang Sun,Dequan Yu,Wenbo Xie,Jiayi Hou,Hua Guo,Richard Dawes 142(2015)174312
[9]Tiangang Yang,Jun Chen,Tao Wang,Chunlei Xiao,Zhigang Sun,Long Huang,Tao Wang,Dongxu Dai,Xueming Yang,Donghui Zhang,Science,347(2015)60