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π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.1K
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,...
1.1K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

42.1K
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.
42.1K
Electronic Structure of Atoms02:28

Electronic Structure of Atoms

21.1K

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...
21.1K
The de Broglie Wavelength02:32

The de Broglie Wavelength

25.4K
In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
25.4K
Atomic Absorption Spectroscopy: Overview01:27

Atomic Absorption Spectroscopy: Overview

1.6K
Atomic absorption spectroscopy (AAS) is a technique used to analyze elements by measuring electromagnetic radiation (EMR) absorbed by atoms, which causes them to transition to a higher-energy orbit. The most crucial step in AAS is atomization, where the analyte is converted into gas-phase atoms, typically through a flame or furnace. Some of these atoms become thermally excited in the flame, while most remain in the ground state.
When irradiated by EMR of a particular wavelength, these...
1.6K
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

1.4K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
1.4K

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相关实验视频

Updated: Jun 15, 2025

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

Published on: May 27, 2020

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一个全面的电子波函数分析工具箱为化学家,Multiwfn.

Tian Lu1

  • 1Beijing Kein Research Center for Natural Sciences, Beijing 100024, People's Republic of China.

The Journal of chemical physics
|August 27, 2024
PubMed
概括
此摘要是机器生成的。

Multiwfn是一个强大的软件,用于分析量子化学中的电子波函数. 它提供了广泛的功能来研究化学性质,并且可以免费下载.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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相关实验视频

Last Updated: Jun 15, 2025

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

Published on: May 27, 2020

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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科学领域:

  • 量子化学 是一个量子化学.
  • 理论化学 理论化学
  • 计算化学计算化学

背景情况:

  • 电子波函数分析对于理解化学现象至关重要.
  • 现有的工具可能缺乏用于各种理论化学研究的全面功能.

研究的目的:

  • 为了介绍Multiwfn软件的最新版本.
  • 展示其在理论化学研究中的广泛特征和应用.

主要方法:

  • 系统地引入Multiwfn功能.
  • 介绍了代表性的例子和案例研究.

主要成果:

  • Multiwfn提供了广泛的功能,包括电荷分布,化学键,电子定位,芳香度,相互作用和电子特性.
  • 该软件已经在许多理论化学研究领域证明了其实用性.

结论:

  • Multiwfn是用于先进量子化学分析的多功能和有价值的工具.
  • 该软件及其全面手册可自由访问,促进更广泛的研究采用.