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Energy Associated With a Charge Distribution01:21

Energy Associated With a Charge Distribution

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The work done to bring a charge through a distance r is given by the potential difference between the initial and the final position. To assemble a collection of point charges, the total work done can be expressed in terms of the product of each pair of charges divided by their separation distance, defined with respect to a suitable origin. Solving this expression gives the energy stored in a point charge distribution.
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Molecular Geometry and Dipole Moments02:36

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The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
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Van der Waals Equation01:10

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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.
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...
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Force and Potential Energy in One Dimension01:13

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Force can be calculated from the expression for potential energy, which is a function of position. The component of a conservative force, in a particular direction, equals the negative of the derivative of the corresponding potential energy with respect to the displacement in that direction. For regions where potential energy changes rapidly with displacement, the work done and force is maximum. Also, when force is applied along the positive coordinate axis, the potential energy decreases with...
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Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

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Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws. 
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Predicting Molecular Geometry02:27

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VSEPR Theory for Determination of Electron Pair Geometries
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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使用经典几何依赖感应模型精确计算水群中的多体能量.

Kristina M Herman1, Anthony J Stone2, Sotiris S Xantheas1,3

  • 1Department of Chemistry, University of Washington, Seattle, Washington 98185, United States.

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概括

一个新的感应模型使用分布式多极和极化度准确地描述了水分子相互作用. 这种物理动机的方法可以实现高精度的三体和四体相互作用,没有可调节的参数.

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科学领域:

  • 计算化学计算化学
  • 理论化学 理论化学
  • 分子相互作用 分子相互作用

背景情况:

  • 准确的模拟分子间力量对于理解化学系统至关重要.
  • 非添加性相互作用,特别是3体和4体项,显著影响水等凝结相的性质.
  • 现有的模型往往需要广泛的参数拟合或计算上昂贵的初始计算.

研究的目的:

  • 开发和验证一个物理动机,无参数的经典感应模型来描述水中的三体和四体相互作用.
  • 将取决于几何的分布式多极和极化表面纳入感应模型.
  • 为了评估模型的准确性与高层次的初始计算.

主要方法:

  • 将几何依赖的分布式多极和极化表面纳入感应模型.
  • 动量扩展到十六极,多极分布在原子位点上.
  • 利用二极管-二极管,二极管-四极管和四极管-四极管分布式极化能力来建模电场响应.

主要成果:

  • 经典的诱导模型再现了ab initio 3 和 4 个体相互作用项,其根-平方平均误差低 (0.104/0.058 kcal/mol) 和平均绝对误差低 (0.054/0.026 kcal/mol).
  • 性能与具有超过14,000个参数的模型相匹配,使用转换不变多项式 (PIP) 的性能相比较.
  • 发现三极二极散射能量很小,但对于三体相互作用来说不可忽视.

结论:

  • 开发的无参数感应模型准确地描述了水中的非添加式3体和4体相互作用.
  • 这种方法为多组件系统的计算密集型方法提供了实用,高效和可转移的替代方案.
  • 它消除了对广泛的电子结构计算和复杂的参数拟合的需求.