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首页> 外文学位 >Ab initio molecular dynamics of hydrogen-bonded systems: I. Influence of water on atmospheric reaction intermediate stability: Case study of hydroxy isoprene radical, II. Time-translation projection operators for computing temporal signatures in vibrational dynamics: Case study of the zundel cation.
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Ab initio molecular dynamics of hydrogen-bonded systems: I. Influence of water on atmospheric reaction intermediate stability: Case study of hydroxy isoprene radical, II. Time-translation projection operators for computing temporal signatures in vibrational dynamics: Case study of the zundel cation.

机译：氢键体系的从头算分子动力学：I.水对大气反应中间稳定性的影响：羟基异戊二烯自由基的案例研究，II。时间平移投影算子用于计算振动动力学中的时间签名：zundel阳离子的案例研究。

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摘要

Ab initio molecular dynamics trajectories of two hydrogen-bonded cluster systems have been studied using time-dependent methods of vibrational analysis. The discussion in this manuscript is presented in two parts, each regarding one of the two cluster systems. The first contains hydroxy isoprene radical, an atmospheric reaction intermediate which feeds into numerous subsequent reactions affecting regional air quality and pollution.[1--6] Here, the effect of adsorption to a water cluster on the stability and vibrational properties are investigated and reported, identifying internal rotational-vibrational couplings at the adsorption site. The second system is the Zundel cation, H2O˙˙˙H+˙˙˙OH2. A doublet feature near 1000 cm-1 in the vibrational spectroscopy has previously been attributed to a peak splitting involving a shared proton transfer mode along with one or more of several other modes implicated in different reports in the literature.[7--13] Here, a coordinate invariant approach incorporating group symmetry projectors on time translation is used to extract the vibrational motion of the doublet feature without reference to or reliance on a choice zeroth order modes. Three publications result from the work represented in this manuscript.[14--16]
机译：使用时间相关的振动分析方法研究了两个氢键簇系统的从头算分子动力学轨迹。本手稿中的讨论分为两个部分，每个部分与两个集群系统之一有关。第一个含有羟基异戊二烯自由基，这是一种大气反应中间体，会进入许多后续反应，影响区域空气质量和污染。[1--6]在这里，研究并报道了吸附到水团簇上对稳定性和振动特性的影响。 ，确定吸附部位的内部旋转振动耦合。第二系统是Zundel阳离子，H 2 O→H +·OH 2。振动光谱中接近1000 cm-1的双峰特征以前曾归因于峰分裂，该峰分裂涉及共享的质子传递模式以及文献中不同报道所涉及的其他几种模式中的一种或多种。[7--13]这里，在时间平移上结合了组对称投影仪的坐标不变方法被用于提取双合特征的振动运动，而不参考或不依赖于选择零阶模式。该手稿所代表的工作产生了三篇出版物。[14--16]

著录项

  • 作者

    Dietrick, Scott M.;

  • 作者单位

    Indiana University.;

  • 授予单位 Indiana University.;
  • 学科 Chemistry Molecular.;Physics Molecular.
  • 学位 M.S.
  • 年度 2011
  • 页码 96 p.
  • 总页数 96
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
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