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相关概念视频

Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

19.3K
According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
19.3K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

47.0K
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...
47.0K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

32.2K
sp3d and sp3d 2 Hybridization
32.2K
Electronic Structure of Atoms02:28

Electronic Structure of Atoms

21.3K

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...
21.3K
Nuclear Overhauser Enhancement (NOE)01:07

Nuclear Overhauser Enhancement (NOE)

672
Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling.  This phenomenon, called the Nuclear Overhauser Enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring...
672
Atomic Orbitals02:44

Atomic Orbitals

33.5K
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.
33.5K

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相关实验视频

Updated: Jun 27, 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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通过结合不同基础集和SAPT级别的高效方法.

Zhihao Deng1, Chang Liu1, Zhongwei Li2

  • 1Beijing StoneWise Technology Co Ltd., Beijing, China.

Journal of computational chemistry
|May 4, 2024
PubMed
概括

我们为大型分子复合体开发了高效的计算方法,改进了非共价相互作用 (NCI) 预测. 这些方法提供与黄金标准相当的准确性,计算成本大大降低.

科学领域:

  • 计算化学的计算化学
  • 量子化学 是一个量子化学.
  • 分子相互作用 分子相互作用

背景情况:

  • 使用对称性适应扰动理论 (SAPT) 对大型分子系统 (>50个原子) 准确计算非共价相互作用 (NCI),在较大的基础集中计算成本昂贵.
  • 较小的基数集往往导致NCI计算中的分散力和总相互作用能量的不准确预测.

研究的目的:

  • 在大型分子复合体中开发计算效率高但准确的NCI计算方法.
  • 与标准SAPT方法相比,改进分散能量和整体相互作用能量的预测.

主要方法:

  • 提出了两种复合方法,将SAPT2计算与不同的基准集 (aug-cc-pVDZ和aug-cc-pVTZ) 结合起来作为基线.
  • 在SAPT2+级别使用债券函数和更小的基础集进行MP2校正.

主要成果:

  • 对基准NCI数据集的评估方法 (S22,S66).
  • 与最初的SAPT银标准相比,在准确度方面取得了显著的改进.
  • 在某些情况下,实现了与SAPT黄金标准相当的准确性.

结论:

  • 拟议的复合方法为大型系统提供了NCI计算的精度的大幅提高.
关键词:
这是SAPT SAPT.非共价相互作用的非共价相互作用.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Last Updated: Jun 27, 2025

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

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  • 这些方法为传统方法提供了一个计算上可行的替代方案,在降低成本的情况下保持高精度.