首页> 外文期刊>Journal of Mathematical Chemistry >On interference of orbital communications in molecular systems
【24h】

On interference of orbital communications in molecular systems

机译:关于分子系统中轨道通信的干扰

获取原文
获取原文并翻译 | 示例
       

摘要

The atomic orbitals (AO) contributed by bonded atoms of molecular systems emit or receive the “signals” of electronic allocations to these basis functions, thus acting as the signal source (input) or receiver (output), respectively, in the associated communication network. Each orbital simultaneously participates in both the through-space and through-bridge probability propagations: the former involve direct communications between two AO while the latter are realized indirectly via orbital intermediates. This work examines the interference effects of the amplitudes of molecular probability scatterings, and introduces the operator representation of AO communications. The eigenvalue problem of the associated Hermitian operator combining the forward and reverse information propagations defines the stationary modes (“standing” waves) of the molecular propagation of electronic conditional probabilities. The combined effect of interference between the multiple (direct and indirect) information scatterings, which establishes the stationary distribution of electronic probabilities, is probed. The wave-superposition principle for the conditional-probability amplitudes of the generalized through-bridge information propagation is linked to the idempotency relations of the system density matrix. It explicitly demonstrates that the resultant effect of the probability propagations involving bridges containing all basis functions, at arbitrary bridge orders indeed generates the (stationary) molecular distribution of conditional probabilities.
机译:由分子系统的键合原子贡献的原子轨道(AO)发出或接收对这些基本功能的电子分配的“信号”,因此分别在关联的通信网络中充当信号源(输入)或接收器(输出) 。每个轨道同时参与贯穿空间和贯穿桥梁的概率传播:前者涉及两个AO之间的直接通信,而后者则通过轨道中间体间接实现。这项工作检查了分子概率散射幅度的干扰效应,并介绍了AO通信的算子表示。关联的Hermitian算子的特征值问题结合了正向和反向信息传播,定义了电子条件概率的分子传播的平稳模式(“驻波”)。探讨了多个(直接和间接)信息散射之间的干扰的组合效应,该效应建立了电子概率的平稳分布。广义直通桥信息传播的条件概率幅度的波叠加原理与系统密度矩阵的幂等关系相关。它明确表明,涉及以任意桥阶包含所有基函数的桥的概率传播的结果确实确实产生了条件概率的(平稳)分子分布。

著录项

  • 来源
    《Journal of Mathematical Chemistry》 |2011年第3期|p.806-815|共10页
  • 作者

    Roman F. Nalewajski;

  • 作者单位
  • 收录信息 美国《科学引文索引》(SCI);美国《生物学医学文摘》(MEDLINE);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

  • 入库时间 2022-08-18 02:17:15

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