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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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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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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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此摘要是机器生成的。

新的实时NEO-TDCI方法准确模拟化学过程中的气道和双激发. 这种方法捕捉了先前单一参考方法遗漏的复杂量子效应.

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科学领域:

  • 量子化学 是一个量子化学.
  • 计算化学的计算化学
  • 分子动力学分子动力学

背景情况:

  • 实时电子结构与核电子轨道 (NEO) 方法相结合,便于模拟非adiabatic化学过程.
  • 精确建模气道和双激发需要多配置处理.

研究的目的:

  • 开发和实施实时NEO时间依赖配置交互 (NEO-TDCI) 方法.
  • 评估NEO-TDCI在描述气道和双刺激方面的能力.

主要方法:

  • 实时NEO时间依赖配置交互 (NEO-TDCI) 方法的实施.
  • 对吸收光谱的NEO全CI计算进行比较.
  • 模拟气道的动态.

主要成果:

  • NEO-TDCI准确地捕捉了道分裂在电子基底状态.
  • 从激发状态中的双电子-质子激发的振动性进展被准确地复制.
  • 模拟显示了通过非局部化的波函数进行质子密度振荡,说明了道化动态.

结论:

  • NEO-TDCI方法准确地描述了气道化和双激发.
  • 这种方法非常适合研究固有的多配置系统.
  • 结果强调了对这些现象的单一参考实时NEO方法的局限性.