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相关概念视频

The Quantum-Mechanical Model of an Atom02:45

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Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
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Linear Approximation in Time Domain01:21

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Nonlinear systems often require sophisticated approaches for accurate modeling and analysis, with state-space representation being particularly effective. This method is especially useful for systems where variables and parameters vary with time or operating conditions, such as in a simple pendulum or a translational mechanical system with nonlinear springs.
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In the real world, oscillations seldom follow true simple harmonic motion. A system that continues its motion indefinitely without losing its amplitude is termed undamped. However, friction of some sort usually dampens the motion, so it fades away or needs more force to continue. For example, a guitar string stops oscillating a few seconds after being plucked. Similarly, one must continually push a swing to keep a child swinging on a playground.
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In the absence of an external magnetic field, nuclear spin states are degenerate and randomly oriented. When a magnetic field is applied, the spins begin to precess and orient themselves along (lower energy) or against (higher energy) the direction of the field. At equilibrium, a slight excess population of spins exists in the lower energy state. Because the direction of the magnetic field is fixed as the z-axis,  the precessing magnetic moments are randomly oriented around the z-axis.
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In classical mechanics, the two-body problem is one of the fundamental problems describing the motion of two interacting bodies under gravity or any other central force. When considering the motion of two bodies, one of the most important concepts is the reduced mass coordinates, a quantity that allows the two-body problem to be solved like a single-body problem. In these circumstances, it is assumed that a single body with reduced mass revolves around another body fixed in a position with an...
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Following the work of Ernest Rutherford and his colleagues in the early twentieth century, the picture of atoms consisting of tiny dense nuclei surrounded by lighter and even tinier electrons continually moving about the nucleus was well established. This picture was called the planetary model since it pictured the atom as a miniature “solar system” with the electrons orbiting the nucleus like planets orbiting the sun. The simplest atom is hydrogen, consisting of a single proton as...
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相关实验视频

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Generation and Coherent Control of Pulsed Quantum Frequency Combs
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通过使用量子力学和半经典核心的时间卷积和无时间卷积量子主方程,在多态波模型中降低密度矩阵动态.

Xiang Sun1, Zengkui Liu1

  • 1Division of Arts and Sciences, NYU Shanghai, 567 West Yangsi Road, Shanghai 200124, China; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, 3663 Zhongshan Road North, Shanghai 200062, China; and Department of Chemistry, New York University, New York, New York 10003, USA.

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PubMed
概括

本研究比较了时间卷积 (TC) 和时间卷积 (TCL) 量子主方程 (QME) 用于建模电子减少密度矩阵 (RDM) 动态. 一般来说,TC QME对于非adiabatic过程 (如光诱导的电荷转移和激发能量转移) 提供了更准确的结果.

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科学领域:

  • 理论化学 理论化学
  • 量子动力学 量子动力学是什么?
  • 频谱学是一种光谱学.

背景情况:

  • 在复杂系统中建模电子动态需要准确的量子主方程 (QME).
  • 多态波 (MSH) 模型捕捉异构环境中的电子振动相关性.
  • 光诱导电荷转移 (PICT) 和激发能量转移 (EET) 是分子系统中的关键过程.

研究的目的:

  • 探索和比较时间卷积 (TC) 和时间无卷积 (TCL) QMEs的性能,以模拟电子缩小密度矩阵 (RDM) 动态.
  • 调查TC和TCL QME在现实冷凝相系统的多态波 (MSH) 模型框架中的适用性.
  • 提供关于光诱导电荷转移 (PICT) 和激发能量转移 (EET) 过程的动态的见解.

主要方法:

  • 在TC和TCL QMEs中对核的精确量子力学和半经典近似表达式的导出.
  • 基于扰动性电子合和MSH模型的TC和TCL QME的应用.
  • 在胡卜素 - 氨酸 - 富勒林三合体中的PICT和Fenna-Matthews-Olson复合体中的EET中模拟RDM动态.

主要成果:

  • 无论是TC还是TCL的QMEs都成功地捕捉到了PICT和EET动态中的关键现象.
  • 与TCL QME相比,TC QME显示出更高的准确性,特别是在EET人口的初始动态中.
  • 该MSH模型有效地结合了电子振动相关性和环境异质性.

结论:

  • TC和TCL QME是模拟非adiabatic过程中的RDM动态的有效工具.
  • TC QME提供了更准确的量子动力学的描述,特别是对于表现出振荡行为的系统.
  • 这项工作为模拟光伏和光合作用相关的复杂冷凝相系统提供了宝贵的见解.