• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electron Tunneling in Quasi-One-Dimensional Resonant Molecular Systems. Ab Initio Study
【24h】

Electron Tunneling in Quasi-One-Dimensional Resonant Molecular Systems. Ab Initio Study

机译：准一维共振分子系统中的电子隧穿。从头算研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The method of tunneling currents is applied for study of electron-tunneling dynamics in quasi-one-dimensional donor-bridge-acceptor systems in which the bridge is composed of a sequence of atoms located on a straight line connecting donor and acceptor complexes. Such a system provides a simple model for the description of electronic processes in molecular wires. Of our particular interest are the following questions: how exactly does an electron tunnel through an atom or a molecule, and what is the precise meaning of "through-bond" and "through-space" tunneling, the concepts frequently used in the description of electron tunneling in proteins. Our method consists of an ab initio electronic structure calculation of the spatial distribution of tunneling currents occurring during the tunneling transition in the system, when an electron tunnels from the one end of molecular wire to the other. The analysis is based on calculation of two diabatic electronic states corresponding to localization of a tunneling electron on donor and acceptor sites, respectively. All electrons in the system are taken into account at the Hartree-Fock level, and as such the method allows us to examine the reaction of the valence electrons on the bridge to the tunneling charge. The symmetry of the chosen system allows a relatively simple way for a complete and detailed analysis of the spatial distribution of the currents in the system. These results provide new insights into the nature of long-distance electron tunneling in organic media.
机译：隧穿电流的方法用于研究准一维施主-桥-受体系统中的电子隧穿动力学，在该系统中，桥由位于连接施主和受体配合物的直线上的一系列原子组成。这样的系统为描述分子导线中的电子过程提供了一个简单的模型。我们特别感兴趣的是以下问题：电子如何精确地穿过原子或分子隧穿？“贯通键合”和“贯通空间”隧穿的确切含义是什么？蛋白质中的电子隧穿。我们的方法包括从头算电子结构的电子计算，该计算是在电子从分子线的一端隧穿到另一端时，在系统的隧穿转换期间发生的隧穿电流的空间分布。该分析是基于计算两个非绝热电子态，分别对应于隧穿电子在供体和受体位点上的定位。在Hartree-Fock能级上考虑了系统中的所有电子，因此该方法使我们能够检查桥上的价电子对隧道电荷的反应。所选系统的对称性提供了一种相对简单的方法，可以对系统中电流的空间分布进行完整而详细的分析。这些结果为有机介质中长距离电子隧穿的性质提供了新的见解。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号