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Updated: May 9, 2025

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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评估波函数方法,对权衡校正和冷核心近似,以优化范德瓦尔斯二次数

Caroline S Glick1, Rameshwar L Kumawat1, C David Sherrill1

  • 1Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.

The Journal of chemical physics
|May 2, 2025
PubMed
概括

精确的范德瓦尔斯二次体几何被优化使用结合集群通过扰动三次在完整的基础设定极限. 使用aug-cc-pVTZ基础集的MP2D为确定这些几何形状提供了一种高效和准确的方法.

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Van der Waals Equation

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 mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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