• 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 >Molecular Orbital Analysis in Evaluation of Electron-Transfer Matrix Element by Koopmans' Theory
【24h】

Molecular Orbital Analysis in Evaluation of Electron-Transfer Matrix Element by Koopmans' Theory

机译：柯夫曼理论在电子转移矩阵元素评估中的分子轨道分析

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

There are several approaches to evaluation of an electron-transfer (ET) matrix element. Among them, Koopmans' theory is a relatively simple one and can be used for large molecules. However, a limitation of this method is the application to some cases of a small donor-acceptor distance. In such cases, Koopmans' theory has been found to behave badly. The reasons of the failure are discussed in the present work. Investigation shows that the two orbitals included must be properly selected in evaluating the ET matrix element. It has been concluded that the sum of two relevant orbitals should be localized on the donor (acceptor), but the difference between them should be localized on the acceptor (donor). Different types of ET systems have been selected to show how to correctly employ Koopmans' theory to small donor-acceptor distance cases. According to our work, one can find what is the reason leading to the failure of Koopmans' theory, and it is suggested that such failures can be avoided by tracing the energy change of the frontier molecular orbitals against the donor-acceptor distance.
机译：有几种评估电子传输（ET）矩阵元素的方法。其中，考夫曼斯的理论是一个相对简单的理论，可以用于大分子。然而，该方法的局限性是将其应用于一些小的供体-受体距离的情况。在这种情况下，人们发现库普曼斯的理论表现不佳。失败的原因在本工作中进行了讨论。调查表明，在评估ET矩阵元素时必须正确选择其中包含的两个轨道。已经得出结论，两个相关轨道的总和应位于施主（受主）上，但它们之间的差异应位于受主（施主）上。选择了不同类型的ET系统，以显示如何正确地将Koopmans理论应用到较小的供体-受体距离病例中。根据我们的工作，可以找到导致库普曼斯理论失败的原因是什么，并建议通过跟踪边界分子轨道的能量变化相对于供体-受体的距离来避免此类失败。

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