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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

42.4K
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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MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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Electron Orbital Model01:18

Electron Orbital Model

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Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
67.9K
Thermodynamic Potentials01:26

Thermodynamic Potentials

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Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
848
The Bohr Model02:18

The Bohr Model

54.4K
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...
54.4K
Van der Waals Equation01:10

Van der Waals Equation

4.2K
The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
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相关实验视频

Updated: Jul 12, 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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对开放系统的准确和模型交换-相关性潜力.

Bikash Kanungo1, Jeffrey Hatch2, Paul M Zimmerman2

  • 1Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan 48109, United States.

The journal of physical chemistry letters
|November 1, 2023
PubMed
概括
此摘要是机器生成的。

这项研究将逆密度函数理论 (DFT) 概括为在开放系统中处理退化的Kohn-Sham自值. 它揭示了目前的DFT函数对于交换相关性潜力的重大错误.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

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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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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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:

  • 传统的逆密度函数理论 (DFT) 方法由于假设非退化的Kohn-Sham (KS) 固有值,与开放系统发生了斗争.
  • 处理退化的KS固有值和分数轨道占用对于复杂系统中准确的电子结构计算至关重要.

研究的目的:

  • 将反向DFT问题概括为适应退化的KS固有值和分数轨道占用.
  • 为开放系统计算精确的交换相关性 (XC) 潜力,并评估常见的DFT函数的准确性.

主要方法:

  • 为具有退化的KS固有值和集体-v-可表示密度的系统开发了通用反向DFT方法.
  • 计算了Li,C,N,O原子和CN,CH2分子的精确XC电位,使用来自配置相互作用的精确基态密度.
  • 与来自非局部 (B3LYP,SCAN0) 和局部/半局部 (SCAN,PBE,PW92) XC功能的确切XC潜力进行比较.

主要成果:

  • 成功地将反向DFT问题概括为包括退化的KS固有值和分数轨道占用.
  • 计算了六个开放系统的精确XC电位.
  • 从当前的DFT函数中观察到模型XC电位中的实质性相对错误 (10^-1到10^0),尽管密度错误很小 (10^-3到10^-2).

结论:

  • 一般化的反向DFT方法为研究开放系统提供了一个强大的框架.
  • 当前的DFT函数在预测这些系统的交换相关性潜力方面表现出显著的不准确性.
  • 为了可靠的开放电子结构计算,需要进一步开发XC函数.