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相关概念视频

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

1.2K
A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
1.2K
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

647
Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
647
High-Resolution Mass Spectrometry (HRMS)01:15

High-Resolution Mass Spectrometry (HRMS)

1.3K
The resolution of a mass spectrometer depends on the efficiency of separating ions with different ion masses. The mass of an atom is approximated to the sum of the masses of protons and neutrons inside, considering the masses of protons and neutrons as equal. However, the masses of the proton (1.6726 × 10−24 g) and neutron (1.6749 × 10−24 g) are not truly equal. There is a minor error in the expression of atomic masses relative to the simplest atom of hydrogen. For...
1.3K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

42.0K
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.
42.0K
Generalized Hooke's Law01:22

Generalized Hooke's Law

844
The generalized Hooke's Law is a broadened version of Hooke's Law, which extends to all types of stress and in every direction. Consider an isotropic material shaped into a cube subjected to multiaxial loading. In this scenario, normal stresses are exerted along the three coordinate axes. As a result of these stresses, the cubic shape deforms into a rectangular parallelepiped. Despite this deformation, the new shape maintains equal sides, and there is a normal strain in the direction of the...
844
Hess's Law03:40

Hess's Law

44.6K
There are two ways to determine the amount of heat involved in a chemical change: measure it experimentally, or calculate it from other experimentally determined enthalpy changes. Some reactions are difficult, if not impossible, to investigate and make accurate measurements for experimentally. And even when a reaction is not hard to perform or measure, it is convenient to be able to determine the heat involved in a reaction without having to perform an experiment.
44.6K

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相关实验视频

Updated: Jun 10, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

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在基于QM/MM的振动分析中评估部分赫森近似.

Jonas Vester1, Jógvan Magnus Haugaard Olsen1,2

  • 1DTU Chemistry, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark.

Journal of chemical theory and computation
|October 18, 2024
PubMed
概括

部分赫森振动分析 (PHVA) 对QM/MM系统是准确的,但伪转移和伪旋转模式需要小心删除,以避免影响其他振动模式.

科学领域:

  • 计算化学的计算化学
  • 分子力学分子力学
  • 量子力学就是量子力学.

背景情况:

  • 在QM/MM系统中计算振动分析的完整的赫森矩阵在计算上是昂贵的.
  • 部分的赫西安近似侧重于QM子系统,与QM/MM的核心原则保持一致.
  • 这种近似通常用于研究QM子系统内的局部振动模式.

研究的目的:

  • 评估部分赫森振动分析 (PHVA) 的准确性和适用性,通常在QM/MM中实施.
  • 区分和量化来自部分赫森近似与QM/MM嵌入的错误.
  • 研究PHVA中伪转换和伪旋转模式的处理.

主要方法:

  • 将PHVA与QM水平的完整赫森计算进行比较,用于正常模式,频率和IR/Raman强度.
  • 通过将QM/MM类型嵌入的PHVA结果与QM级PHVA进行比较,量化QM/MM嵌入错误.
  • 分析和提出处理伪转换和伪旋转模式的方法.

主要成果:

  • 在QM/MM系统中,局部振动模式的部分赫森近似显示了良好的准确性.
  • 嵌入QM/MM引入了需要与部分赫西安近似误差分开量化的错误.
  • 通过投射去除伪转换和伪旋转模式可能会对其他正常模式产生负面影响;识别和删除是首选的.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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相关实验视频

Last Updated: Jun 10, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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结论:

  • PHVA是一种可行的方法,用于QM/MM系统中的振动分析,特别是对于局部模式.
  • 仔细考虑QM/MM嵌入错误和正确处理虚假模式对于准确的结果至关重要.
  • 该研究提供了关于优化PHVA的见解,以在复杂的分子系统中进行可靠的振动分析.