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Van der Waals Equation01:10

Van der Waals Equation

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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.
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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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When a lump of clay is dropped into water, it sinks. But if the same lump of clay is molded into the shape of a boat, it starts to float. Because of its shape, the clay boat displaces more water than the lump and experiences a greater buoyant force, even though its mass is the same. The same holds true for steel ships. The average density of an object majorly determines if the object will float. If an object's average density is less than that of the surrounding fluid, it will float. The...
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Density is an important characteristic of substances, crucial in determining whether an object sinks or floats in a fluid. Its SI unit is kg/m3, and its cgs unit is g/cm3. The density of an object helps in identifying its composition, and also reveals information about the phase of the matter and its substructure. The densities of liquids and solids are roughly comparable, consistent with the fact that their atoms are in close contact. However, gases have much lower densities than liquids and...
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The total amount of current flowing through one unit value of a cross-sectional area is referred to as current density. If the current flow is uniform, the amount of current flowing through a conductor is the same at all points along the conductor, even if the conductor area varies. The current density consists of the local magnitude and direction of the charge flow, which varies from point to point. Current density is measured in amperes per meter square, and direction is defined as the net...
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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强相关密度函数简化了强相关密度函数.

Artur Wodyński1, Alexei V Arbuznikov1, Martin Kaupp1

  • 1Technische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Straße des 17. Juni 135, D-10623 Berlin, Germany.

The Journal of chemical physics
|June 30, 2023
PubMed
概括
此摘要是机器生成的。

研究人员开发了局部混合函数的简化强相关性 (sc) 校正. 新的方法,如scLH23t-mBR和scLH23t-tPBE,通过比较交换能量密度来提高准确性,减少计算错误.

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科学领域:

  • 计算化学计算化学
  • 量子化学 是一个量子化学.
  • 材料科学 材料科学 材料科学

背景情况:

  • 之前的工作使用混合程序将强相关性 (sc) 校正纳入局部混合函数中.
  • 这涉及将来自特定功能机器的sc因子应用于非局部相关性项.
  • 现有的方法在简化和普遍性方面遇到了局限性.

研究的目的:

  • 开发一种简化的方法,用于构建强相关性校正局部杂交体 (scLHs) 的附带连接因子.
  • 为了使各种半局部交换能量密度的使用在构建局部附带电流连接.
  • 为了获得新的,具有竞争力的scLH函数,提高准确性和减少错误.

主要方法:

  • 基于比较半局部和精确交换能量密度的亚亚巴特连接因子的简化程序.
  • 使用贝克的B05实空间处理非动态相关性.
  • 使用修改的贝克-罗塞尔 (mBR) 或Perdew-Burke-Ernzerhof (PBE) 能量密度来导出scLH函数.

主要成果:

  • 成功推导出具有竞争力的 scLH: scLH23t-mBR 和 scLH23t-tPBE 函数.
  • 这些函数表现出低分数旋转误差.
  • 它们在弱相关系系统中保持良好的性能,并显示出在键解离曲线中减少非物理最大值的潜力.

结论:

  • 简化的导数为未来的交换相关函数的构造提供了基础.
  • 这些方法促进了直接实施,避免了自我相互作用和静态相关性错误之间的权衡.
  • 这项研究为更准确和更通用的量子化学计算提供了一条途径.