...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Bulletin of the Chemical Society of Japan >A Reason of Linear Additivity of '#pi# Energy' in Polyenes
【24h】

A Reason of Linear Additivity of '#pi# Energy' in Polyenes

机译：多烯中“＃pi＃能量”线性可加性的原因

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 Huckel molecular orbital theory stands on the approximation that a #pi# electron moves in the average field of potentials from other (#sigma# and #pi#) electrons and nuclei, where the nuclear-nuclear repulsion energies are not taken into consideration. A strange property of the Huckel energy is that it has a linear addivity with respect to the ethylene unit in polyenes. Based on the molecular virial theorem and a previous finding that the Huckel energy represents the kinetic energy of #pi# electron (_#pi#), the linearity problem is reduced to two points: (1) why the ratio of _#pi# to the total kinetic energy () is constant in linear polyenes and (2) why is linear with respect to the ethylene unit. We treated the second problem using a newly developed energy-partitioning technique, and found that the total atomic interactions are well localized around the region between neighboring atoms in spite of strong long-range interactions of the individual potential-energy terms. If we adopt the fact that _#pi#/ is constant, the riddle of why _#pi# or Huckel energy includes the information on the nuclear configuration is also understood through the virial theorem.
机译：霍克尔分子轨道理论基于这样一个近似值：＃pi＃电子在来自其他（＃sigma＃和＃pi＃）电子和原子核的电势的平均场中移动，其中未考虑核-核排斥能。 Huckel能量的一个奇怪特性是，它相对于多烯中的乙烯单元具有线性加成。基于分子病毒定理和先前的发现，即哈克尔能代表＃pi＃电子的动能（ _＃pi＃），线性问题被简化为两点：（1）为什么<在线性多烯中，总动能（）为T>常数，（2）为什么相对于乙烯单元为线性。我们使用新开发的能量分配技术处理了第二个问题，发现尽管各个势能项之间存在很强的长期相互作用，但总原子相互作用很好地定位在相邻原子之间的区域周围。如果我们采用 _＃pi＃/ 是常数的事实，那么通过病毒定理也可以理解为什么 _＃pi＃或Huckel能量包含有关核构型的信息之谜。

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