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Updated: Jun 22, 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

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在现代加速处理器上使用3中心和4中心的2粒子高斯式AO积分

Andrey Asadchev1, Edward F Valeev1

  • 1Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA.

The Journal of chemical physics
|June 27, 2024
PubMed
概括

我们优化了McMurchie-Davidson算法用于电子积分的GPU计算,实现25-70%的量子化学计算的峰值性能. 这使得复杂的原子轨道积分能够高角度时刻的高效处理.

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Three-Dimensional Particle Shape Analysis Using X-ray Computed Tomography: Experimental Procedure and Analysis Algorithms for Metal Powders10:10

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相关概念视频

Atomic Orbitals02:44

Atomic Orbitals

An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
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sp3d and sp3d 2 Hybridization
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Hybridization of Atomic Orbitals I

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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The Energies of Atomic Orbitals

In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
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