一个统治他们所有人的基础:通过自然轨道值实现负担得起的白金标准

Silvia Di Grande1,2, Mihály Kállay3,4,5, Vincenzo Barone6

  • 1Scuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, 56126 Pisa, Italy.

概括

我们开发了一种高精度合集群方法的成本效益高的策略,使用结的自然轨道. 这种方法可以降低计算成本,同时保持复杂分子系统的精度.

相关概念视频

Atomic Orbitals02:44

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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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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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