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Atomic Radii and Effective Nuclear Charge03:08

Atomic Radii and Effective Nuclear Charge

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The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
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Molecular Orbital Theory II03:51

Molecular Orbital Theory II

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Molecular Orbital Energy Diagrams
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Lattice Centering and Coordination Number02:33

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The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
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Metallic Solids02:37

Metallic Solids

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Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
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Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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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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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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设计用于密度函数理论的相关性一致基础集:第三排原子 (Ga-Br)

John J Determan1, Angela K Wilson2

  • 1Department of Chemistry, Western Illinois University, Macomb, Illinois 61455, USA.

The Journal of chemical physics
|February 22, 2024
PubMed
概括
此摘要是机器生成的。

为Ga-Br元素重新设计的相关性一致基准集 (cc-pVnZ) 提高了密度函数近似的效率和准确性. 这些优化的集合增强了对关键分子性质的Kohn-Sham极限的收.

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科学领域:

  • 计算化学是一种计算化学.
  • 量子化学是一种量子化学.
  • 材料科学是一种材料科学.

背景情况:

  • 标准相关性一致基准集 (cc-pVnZ) 可能不适合密度函数近似.
  • 准确的电子结构计算对于理解化学键和特性至关重要.

研究的目的:

  • 为Ga-Br元素重新设计cc-pVnZ基础集,专门用于密度函数近似.
  • 为了提高Ga-Br系统的电子结构计算的效率和准确性.

主要方法:

  • 在基本集合中切断更高的角运动量函数.
  • 基本设定系数的再缩减.
  • 基础集指数的重新优化.

主要成果:

  • 经过重新设计的Ga-Br基础集显示了对Kohn-Sham极限的更好的趋同.
  • 观察到对应能量的增强回收和计算效率的提高.
  • 诸如原子能,键长和解离能等关键性质表现出更好的趋同.

结论:

  • 重新设计的cc-pVnZ基础集为涉及Ga-Br元素的密度函数计算提供了更有效和更准确的方法.
  • 这些优化的基准集使得这些系统中分子性质的预测更加可靠.