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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...
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The Quantum-Mechanical Model of an Atom02:45

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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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sp3d and sp3d 2 Hybridization
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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 the...
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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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基于区块定位的Kohn-Sham轨道的质子合电子转移的大规模建模.

Lukas Lampe1, Takeshi Yanai2,3, Johannes Neugebauer1

  • 1University of Münster, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Corrensstraße 36, 48149 Münster, Germany.

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概括

计算质子合电子转移 (PCET) 反应速率是复杂的. 多态密度函数理论与区块定位的Kohn-Sham (BLKS) 轨道提供了一个可扩展的替代传统方法,用于准确的振动合计算.

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科学领域:

  • 量子化学是一种量子化学.
  • 理论化学是一种理论化学.
  • 计算化学是一种计算化学.

背景情况:

  • 质子合电子转移 (PCET) 反应在生物过程中至关重要.
  • 计算PCET反应速率常数在计算上很苛刻,通常需要像CASSCF这样的多引用方法.
  • 现有的方法面临着大型分子系统的可扩展性限制.

研究的目的:

  • 开发计算效率高,可扩展的方法来计算PCET反应速率常数.
  • 调查多态密度函数理论 (MS-DFT) 的有效性,使用块局部化的Kohn-Sham (BLKS) 轨道作为CASSCF的替代方案.
  • 为了评估使用不同操作员进行BLKS轨道构造的振动声合计算的准确性.

主要方法:

  • 利用了多态密度函数理论 (MS-DFT) 与块局部化的Kohn-Sham (BLKS) 轨道.
  • 对建造BLKS轨道器的各种运营商进行了调查.
  • 用完整的活性空间自相一致场 (CASSCF) 和N电子价值状态二阶扰动理论 (NEVPT2) 进行比较结果.
  • 将该方法应用于DNA-烯胺复合体,包括观众碎片.

主要成果:

  • 准确的振动声合得到了使用非赫尔密斯操作员的BLKS建设.
  • 该MS-DFT/BLKS方法与CASSCF和NEVPT2.2有很好的一致性.
  • BLKS的碎片化方法允许以可管理的计算成本包含观众碎片.
  • 对像DNA-烯胺这样的复杂系统的成功应用.

结论:

  • 使用BLKS轨道的MS-DFT为计算PCET反应速率常数提供了可扩展和准确的方法.
  • 使用非赫尔密斯运算符可以提高振动声合计算的准确性.
  • 这种方法为研究与生物过程相关的大分子系统提供了一个有希望的替代方案.