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Scaling01:26

Scaling

245
In designing and analyzing filters, resonant circuits, or circuit analysis at large, working with standard element values like 1 ohm, 1 henry, or 1 farad can be convenient before scaling these values to more realistic figures. This approach is widely utilized by not employing realistic element values in numerous examples and problems; it simplifies mastering circuit analysis through convenient component values. The complexity of calculations is thereby reduced, with the understanding that...
245
Extraction: Partition and Distribution Coefficients01:14

Extraction: Partition and Distribution Coefficients

2.4K
The distribution law or Nernst's distribution law is the law that governs the distribution of a solute between two immiscible solvents. This law, also known as the partition law, states that if a solute is added to the mixture of two immiscible solvents at a constant temperature, the solute is distributed between the two solvents in such a way that the ratio of solute concentrations in the solvents remains constant at equilibrium.
For extracting a solute from an aqueous phase into an...
2.4K
Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

23.9K
An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
23.9K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

32.2K
sp3d and sp3d 2 Hybridization
32.2K
Van der Waals Equation01:10

Van der Waals Equation

4.1K
The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
4.1K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

34.3K
VSEPR Theory for Determination of Electron Pair Geometries
34.3K

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相关实验视频

Updated: Jun 29, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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与嵌入生成虚拟的相关性能量的线性缩放增量方案.

Ilyas Türkmen1, Michael Dolg1

  • 1Institute for Theoretical Chemistry, University of Cologne, Greinstr. 4, D-50939 Cologne, Germany.

Journal of chemical theory and computation
|April 8, 2024
PubMed
概括

一个新的增量方案有效计算大分子的电子相关能量. 这种方法使用小型虚拟空间和本地化占用空间,显著降低计算成本,同时保持化学精度.

科学领域:

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

背景情况:

  • 计算电子相关能量对于精确的分子建模至关重要.
  • 现有的方法经常面临着随着分子大小的增加而出现的可扩展性挑战.

研究的目的:

  • 引入一种用于计算电子相关性能量的新增增量方案.
  • 开发一种用于大分子的线性缩放的方法,并且与现有的量子化学代码兼容.

主要方法:

  • 使用的是虚拟空间的增量扩展.
  • QM/QM嵌入计算用于获得局部占用和虚拟轨道.
  • 该方案在有机分子,水集群和La (III) -水复合体上进行了测试,检查了伪潜在的兼容性.

主要成果:

  • 该方法证明与任何规模广泛的相关性方法的兼容性.
  • 对于大分子来说,可以实现非对称的线性缩放.
  • 与正规合集群单双 (CCSD) 和普通增量方案相比,计算要求显著降低.
  • 对于所有测试的系统,都获得了化学准确度内的相关性能量.

结论:

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  • 新增增量方案为电子相关性能量计算提供了一种计算效率高的方法.
  • 该方法使用小虚拟空间和局部轨道的能力使其适用于大型分子系统.
  • 这种方法提供了准确的结果,并减少了计算负担,推进了量子化学计算.