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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.
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Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

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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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Hybridization of Atomic Orbitals II03:35

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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...
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π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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对于初始动态的实用阶段空间电子哈密尔顿数.

Zhen Tao1, Tian Qiu1, Mansi Bhati1

  • 1Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.

The Journal of chemical physics
|March 25, 2024
PubMed
概括
此摘要是机器生成的。

这项研究引入了一种新的相空间电子哈密尔顿式 (PS),其中包括核动量. 这种方法更好地捕捉核和电子属性,并保持总动量,与标准的波恩-奥本海默近似不同.

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科学领域:

  • 量子化学 是一个量子化学.
  • 理论物理 理论物理
  • 计算化学的计算化学

背景情况:

  • 波恩-奥本海默近似是电子结构理论的基础,它定义了一个仅依赖于核位置的电子哈密尔顿式.
  • 经典的波恩-奥本海默动力学准确地预测了许多核性质,但在完全描述合的核电子运动方面存在局限性.

研究的目的:

  • 构建一个实用的相位电子哈密尔顿数 (PS),包括核位置和动量.
  • 调查由PS控制的动态相对于核和电子性质的标准波恩-奥本海默近似的优势.

主要方法:

  • 利用电子转换 (Γ') 和旋转 (Γ′′) 因子将电子转换与核运动结合起来.
  • 开发了一种取决于核位置 (X) 和动量 (P) 的相空间电子哈密尔顿式 (PS(X,P)).

主要成果:

  • 证明在PS(X,P) 自身表面上的运动可以更准确地捕捉核和电子属性,包括电子动量.
  • 表明基于PS(X,P) 的动态固有地保持了总线性和角动量,这种特征通常不存在于标准的波恩-奥本海默动态中.

结论:

  • 拟议的相空间电子哈密尔顿式提供了对合的核电子系统的更全面的描述.
  • 与传统的波恩-奥本海默近似相比,这种新的哈密尔顿框架提供了更好的准确性和基本的保存特性.