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相关概念视频

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

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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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Free Energy Changes for Nonstandard States03:25

Free Energy Changes for Nonstandard States

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The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:
 
where R is the gas constant (8.314 J/K·mol), T is the absolute temperature in kelvin, and Q is the reaction quotient. This equation may be used to predict the spontaneity of a process under any given set of conditions.
Reaction Quotient...
11.7K
Atomic Nuclei: Nuclear Spin State Population Distribution01:14

Atomic Nuclei: Nuclear Spin State Population Distribution

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Near absolute zero temperatures, in the presence of a magnetic field, the majority of nuclei prefer the lower energy spin-up state to the higher energy spin-down state. As temperatures increase, the energy from thermal collisions distributes the spins more equally between the two states. The Boltzmann distribution equation gives the ratio of the number of spins predicted in the spin −½ (N−) and spin +½ (N+) states.
1.2K
Atomic Nuclei: Nuclear Relaxation Processes01:23

Atomic Nuclei: Nuclear Relaxation Processes

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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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Energy Associated With a Charge Distribution01:21

Energy Associated With a Charge Distribution

1.6K
The work done to bring a charge through a distance r is given by the potential difference between the initial and the final position. To assemble a collection of point charges, the total work done can be expressed in terms of the product of each pair of charges divided by their separation distance, defined with respect to a suitable origin. Solving this expression gives the energy stored in a point charge distribution.
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The Bohr Model02:18

The Bohr Model

68.2K
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

Updated: Sep 18, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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通过密度驱动的相关模型,激发状态的特定状态密度函数通过密度驱动的相关模型.

Tim Gould1, Stephen G Dale2, Leeor Kronik3

  • 1Griffith University, Qld Micro- and Nanotechnology Centre, Nathan, Queensland 4111, Australia.

Physical review letters
|June 23, 2025
PubMed
概括
此摘要是机器生成的。

我们开发了一种新的策略,用于使用集合密度函数的激发状态近似. 这种方法模拟密度驱动的相关性,提高了挑战电子激发的准确性.

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions
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科学领域:

  • 量子化学 是一个量子化学.
  • 计算物理 计算物理
  • 材料科学 材料科学 材料科学

背景情况:

  • 标准密度函数近似通常无法准确地描述激发状态.
  • 密度驱动的相关性 (ddc) 对于理解激发状态至关重要,但基本状态方法错过了它们.

研究的目的:

  • 为准确的激发状态近似开发一个第一原则策略.
  • 将密度驱动的相关性 (ddc) 纳入整体密度函数.
  • 为了解决当前密度函数理论 (DFT) 对激发状态的局限性.

主要方法:

  • 使用集合密度函数来建模激发状态.
  • 利用在激发状态下的电子的低密度极限来建模ddc的.
  • 实施差异自相一致场 (ΔSCF) 方法进行计算.

主要成果:

  • 开发了一个概念验证兴奋状态近似.
  • 新的近似解决了描述双激发,电荷转移激发和断片线性方面的失败.
  • 该方法在模拟兴奋状态方面表现出令人印象深刻的性能.

结论:

  • 拟议的策略代表了在模拟中性和充电激发方面取得的重大进展.
  • 这种方法为统一和准确的兴奋状态计算提供了一条途径.
  • 该方法有效地捕捉了激发状态所必不可少的密度驱动的相关性.