Si(~1D)H_2反应体系势能面交叉:五个最低单重态的研究
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- 英文论文题名：Potential Energy Surface Intersections for the Si(~1D)H_2 Reactive System:A Five-State Study
- 论文作者：吴亚楠 ; 马海涛 ; 边文生
- 英文论文作者：Yanan Wu ; Haitao Ma ; Wensheng Bian ; Beijing National Laboratory for Molecular Sciences ; State Key Laboratory of Molecular Reaction Dynamics ; Institute of Chemistry ; Chinese Academy of Sciences
- 年：2016
- 作者机构：中国科学院化学研究所北京分子科学国家实验室;
- 论文关键词：Si(~1D)H_2反应体系 ; 势能面交叉 ; MECP ; 锥形交叉 ; 几何相效应
- 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：227k
- 原文格式：D
- 会议级别：全国
摘要
SiH_2是硅烯家族中具有代表性的自由基,在有机硅化学中占有重要地位~([1])。自1967年SiH_2被发现以来,许多科学家对其光谱和动力学性质进行了大量的研究~([2])。本文使用内收缩多参考组态相互作用方法(icMRCI)首次详细地研究了Si(~1D)H_2反应体系的势能面交叉。我们系统地寻找了与Si(~1D)H_2反应体系相关的五个电子态在线性H-Si-H构型,线性Si-H-H构型,以及C_(2v)构型下两态或多态势能面之间的交叉线。并分别对各个交叉线的最低能量交叉点(MECP)性质进行了研究,讨论了锥形交叉点的几何相效应,及其分支空间势能面的拓扑结构。这些势能面交叉对于研究SiH_2光谱学性质以及Si(~1D)+H_2反应的动力学性质有重要的意义。
SiH_2, the prototype radical in silylene family, play an important role in the organic silicon chemistry. Since 1967, many scientists have done some research about spectroscope and reaction dynamics of this radical. In this article Potential Energy Surface(PES) intersections relative to the Si(~1D)+H_2 reaction system are investigated using the ic MRCI method for the first time. PES intersection seams of two or more electronic states from the five states relative to the Si(~1D)+H_2 reaction system at linear H-Si-H geometries, linear Si-H-H geometries and C_(2v) geometries were searched systematically. The properties of minimum energy crossing points(MECP) of these intersection seams are determined, Geometric Phase Effect of the conical intersections and the topology of the branch space PES around MECPs are discussed. These PES intersections may play an important role in the studies of the SiH_2 spectroscope and the Si(~1D)+H_2 reaction dynamics.
SiH_2, the prototype radical in silylene family, play an important role in the organic silicon chemistry. Since 1967, many scientists have done some research about spectroscope and reaction dynamics of this radical. In this article Potential Energy Surface(PES) intersections relative to the Si(~1D)+H_2 reaction system are investigated using the ic MRCI method for the first time. PES intersection seams of two or more electronic states from the five states relative to the Si(~1D)+H_2 reaction system at linear H-Si-H geometries, linear Si-H-H geometries and C_(2v) geometries were searched systematically. The properties of minimum energy crossing points(MECP) of these intersection seams are determined, Geometric Phase Effect of the conical intersections and the topology of the branch space PES around MECPs are discussed. These PES intersections may play an important role in the studies of the SiH_2 spectroscope and the Si(~1D)+H_2 reaction dynamics.
引文
[1]Yasuhiko Muramoto,Haruki Ishikawa,and Naohiko Mikami,J.Chem.Phys.2005,122:154302
[2]Ikuo Tokue,Katsuyoshi Yamasaki,and Shinkoh Nanbu,J.Chem.Phys.2006,124:114308
[2]Ikuo Tokue,Katsuyoshi Yamasaki,and Shinkoh Nanbu,J.Chem.Phys.2006,124:114308