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相关概念视频

Molecular Orbital Theory II03:51

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An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
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Hybridization of Atomic Orbitals I03:24

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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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一种基于约束的轨道优化激发状态方法 (COOX)

Jörg Kussmann1, Yannick Lemke1, Anthea Weinbrenner1

  • 1Chair of Theoretical Chemistry, Department of Chemistry, Ludwig-Maximilians-Universität in Munich (LMU), München D-81377, Germany.

Journal of chemical theory and computation
|September 30, 2024
PubMed
概括

我们开发了一种新的计算方法,COOX,用于准确计算电子激发状态. 这种方法提供了稳定的收和精确的激发状态密度,改进了量子化学模拟.

科学领域:

  • 量子化学 是一个量子化学.
  • 计算光谱学是一种计算光谱学.
  • 电子结构理论 电子结构理论

背景情况:

  • 精确计算电子激发状态对于理解光物理和光化学过程至关重要.
  • 传统的方法,如线性响应时间依赖密度函数理论 (LR-TDDFT),对于某些系统而言,可能面临着对度和精度的挑战.
  • 约束密度函数理论 (cDFT) 提供了一个框架,用于在电子结构计算过程中强制执行特定属性.

研究的目的:

  • 介绍一种新的方法,即基于约束的轨道优化兴奋状态 (COOX) 方法,用于直接计算目标电子兴奋状态.
  • 为现有方法提供稳定和准确的替代方案,用于在自相一致场 (SCF) 框架内计算激发状态.
  • 为了使后SCF电子相关联方法的应用到激发状态.

主要方法:

  • 从简化的LR-TDDFT计算中开发基于差异密度的新约束.
  • 在自一致场 (SCF) 计算中实施COOX方法.
  • 使用受限制的SCF方法用于单片激发,以防止旋转污染,并允许SCF后处理.

主要成果:

  • COOX 方法证明了激发状态计算的稳定收行为.
  • 实现了符合 Aufbau 原则的精确激发状态密度.

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  • 证明了对各种系统的适用性,包括激发能量的基准,激发状态核力,结构优化,远程电荷转移激发和圆交叉点.

    • 结论:

    • COOX 方法为计算电子激发状态提供了强大而准确的方法.
    • 该方法能够产生准确的密度,并促进SCF后的治疗,这为理论研究开辟了新的途径.
    • 在研究诸如电荷转移和形交叉等复杂现象方面,COOX显得有前途.