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Structure, dynamics and spectroscopy of single molecules: A challenge to quantum mechanics

机译:单分子的结构,动力学和光谱学:对量子力学的挑战

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摘要

Spectroscopy of an ensemble of molecules gives information about (differences of) eigenvalues of the molecular Hamiltonian and "transition probabilities". All this information is encoded in the thermal non-pure state with density operator D_β. No information is offered on the pure states of the actual individual molecules. In response theory, for example, a spectro-scopic experiment is described by an input-output equation which depends only on the thermal density operator D_β and not on a particular decomposition of D_β into pure states. Spectroscopy of single molecules gives more information than just (differences of) eigenvalues of the molecular Hamiltonian and transition probabilities. One has, for example, an additional stochastic ("migrating") behaviour of lines, which is not reconcilable with response theory. Also, the derivation of dissipative single-molecule behaviour cannot be done by usual response theory, since expectation values (of the output observable) with respect to a pure state cannot be measured without perturbing this pure state itself. Only averaging over the stochastic behaviour of many molecules results in the regular dynamics used in response theory.
机译:一组分子的光谱学给出了有关分子哈密顿量和“跃迁概率”特征值(差异)的信息。所有这些信息都使用密度算符D_β在非纯热状态下进行编码。没有提供有关实际单个分子的纯态的信息。例如,在响应理论中,通过输入-输出方程描述了光谱实验,该方程仅取决于热密度算符D_β,而不取决于D_β分解为纯态的特定过程。单分子的光谱学给出的信息不仅仅是分子哈密顿量和跃迁概率的特征值(差)。例如,具有线的另一种随机(“迁移”)行为,这与响应理论不符。同样,耗散单分子行为的推导无法通过常规响应理论来完成,因为无法在不干扰该纯态本身的情况下测量相对于纯态的(可观察到的输出)期望值。仅对许多分子的随机行为求平均会导致响应理论中使用规则的动力学。

著录项

  • 来源
    《Journal of mathematical chemistry》 |1995年第4期|p.247-308|共62页
  • 作者

    Anton Amann;

  • 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 化学;
  • 关键词

  • 入库时间 2022-08-18 01:11:02

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