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相关概念视频

Distribution of Molecular Speeds01:27

Distribution of Molecular Speeds

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The motion of molecules in a gas is random in magnitude and direction for individual molecules, but a gas of many molecules has a predictable distribution of molecular speeds. This predictable distribution of molecular speeds is known as the Maxwell-Boltzmann distribution. The distribution of molecular speeds in liquids is comparable to that of gases but not identical and can help to understand the phenomenon of the boiling and vapor pressure of a liquid. Consider that a molecule requires a...
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Molecular Comparison of Gases, Liquids, and Solids02:26

Molecular Comparison of Gases, Liquids, and Solids

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Particles in a solid are tightly packed together (fixed shape) and often arranged in a regular pattern; in a liquid, they are close together with no regular arrangement (no fixed shape); in a gas, they are far apart with no regular arrangement (no fixed shape). Particles in a solid vibrate about fixed positions (cannot flow) and do not generally move in relation to one another; in a liquid, they move past each other (can flow) but remain in essentially constant contact; in a gas, they move...
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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.
42.3K
Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

1.5K
Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
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Fermi Level Dynamics01:12

Fermi Level Dynamics

252
The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
252
Adiabatic Processes for an Ideal Gas01:18

Adiabatic Processes for an Ideal Gas

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When an ideal gas is compressed adiabatically, that is, without adding heat, work is done on it, and its temperature increases. In an adiabatic expansion, the gas does work, and its temperature drops. Adiabatic compressions actually occur in the cylinders of a car, where the compressions of the gas-air mixture take place so quickly that there is no time for the mixture to exchange heat with its environment. Nevertheless, because work is done on the mixture during the compression, its...
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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使用分子塔利模型进行非adiabatic量子动力学的基准测试.

Sandra Gómez1, Eryn Spinlove2,3, Graham Worth3

  • 1Departamento de Química Física, Universidad de Salamanca, 37008, Spain.

Physical chemistry chemical physics : PCCP
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概括

这项研究验证了直接动态变化多配置高斯式 (DD-vMCG) 方法用于模拟非adiabatic动态. 在某些分子系统中,DD-vMCG方法与Tully Surface Hopping (TSH) 和 Ab Initio Multiple Spawning (AIMS) 相比显示出关键差异.

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科学领域:

  • * 计算化学 计算机化学
  • * * 量子动力学是什么意思?
  • * 光谱学 是一种光谱学.

背景情况:

  • * 飞行中的非化动力学方法对于描述系统进化后光吸收的特征至关重要.
  • *这些方法绕过了预先计算的潜在能量表面的需求,动态计算关键性质.
  • *将近似方法与已建立的模型进行比较对于准确性评估至关重要.

研究的目的:

  • *为了验证飞行中的直动力学变化多配置高斯式 (DD-vMCG) 方法.
  • * 为了比较DD-vMCG的性能与已建立的方法,如塔利表面跳跃 (TSH) 和Ab Initio多重产卵 (AIMS).
  • *使用Ibele-Curchod模型 (乙烯,DMABN,富尔文) 进行非adiabatic行为的基准测试.

主要方法:

  • *采用直动力学变化多配置高斯式 (DD-vMCG) 方法.
  • *使用乙烯,DMABN和富尔文作为分子测试系统 (Ibele-Curchod模型).
  • *与参数化的线性振动电位和其他动态方法 (TSH,AIMS) 进行了飞行DD-vMCG结果的比较.

主要成果:

  • *DD-vMCG方法成功模拟了所选分子系统的非adiabatic动态.
  • *在特定情况下,在DD-vMCG,AIMS和TSH之间观察到关键差异.
  • *TSH模拟的经典性质和初始条件被确定为差异的原因.

结论:

  • *DD-vMCG方法为研究非adiabatic动态提供了有价值的工具.
  • *差异突显了非adiabatic模拟中方法选择和初始条件的重要性.
  • * 需要进一步进行基准测试,以充分了解各种飞行过程中的方法的准确性和性能.