Jove
Visualize
联系我们

相关概念视频

Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

1.6K
Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
1.6K
π Molecular Orbitals of 1,3-Butadiene01:24

π Molecular Orbitals of 1,3-Butadiene

9.2K
Conjugated dienes have lower heats of hydrogenation than cumulated and isolated dienes, making them more stable. The enhanced stabilization of conjugated systems can be understood from their π molecular orbitals.
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
9.2K
Atomic Orbitals02:44

Atomic Orbitals

33.8K
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.
33.8K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

32.5K
sp3d and sp3d 2 Hybridization
32.5K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

47.3K
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...
47.3K
Quantum Numbers02:43

Quantum Numbers

34.9K
It is said that the energy of an electron in an atom is quantized; that is, it can be equal only to certain specific values and can jump from one energy level to another but not transition smoothly or stay between these levels.
34.9K

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pVnZ-PP-F12 sets for Ga-Kr, In-Xe, and Tl-Rn.

The Journal of chemical physics·2024
Same author

Correlation consistent auxiliary basis sets in density fitting Hartree-Fock: The atoms sodium through argon revisited.

Journal of computational chemistry·2023
Same author

Correlation Consistent Basis Sets and Core Polarization Potentials for Al-Ar with ccECP Pseudopotentials.

The journal of physical chemistry. A·2022
Same author

Radial Potential Energy Functions of Linear Halogen-Bonded Complexes YX···ClF (YX = FB, OC, SC, N<sub>2</sub>) and the Effects of Substituting X by Second-Row Analogues: Mulliken Inner and Outer Complexes.

The journal of physical chemistry. A·2022
Same author

Exciton Dynamics of a Diketo-Pyrrolopyrrole Core for All Low-Lying Electronic Excited States Using Density Functional Theory-Based Methods.

Journal of chemical theory and computation·2022
Same author

CHARMM-DYES: Parameterization of Fluorescent Dyes for Use with the CHARMM Force Field.

Journal of chemical theory and computation·2020
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关实验视频

Updated: Jul 21, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K

BasisOpt:一个Python包用于量子化学基础集优化.

Robert A Shaw1, J Grant Hill1

  • 1Department of Chemistry, University of Sheffield, Sheffield S3 7HF, United Kingdom.

The Journal of chemical physics
|July 25, 2023
PubMed
概括
此摘要是机器生成的。

BasisOpt是一个新的开源工具,可以自动优化分子量子化学计算的基础集. 该工具通过提供可访问的工作流程和可视化来提高准确性和效率,用于基础集开发.

更多相关视频

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.5K
Author Spotlight: A Streamlined and Accessible Analysis Method to Quantify Optokinetic Reflex Tracking Responses
05:26

Author Spotlight: A Streamlined and Accessible Analysis Method to Quantify Optokinetic Reflex Tracking Responses

Published on: April 12, 2024

791

相关实验视频

Last Updated: Jul 21, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.5K
Author Spotlight: A Streamlined and Accessible Analysis Method to Quantify Optokinetic Reflex Tracking Responses
05:26

Author Spotlight: A Streamlined and Accessible Analysis Method to Quantify Optokinetic Reflex Tracking Responses

Published on: April 12, 2024

791

科学领域:

  • 计算化学计算化学
  • 量子化学 是一个量子化学.
  • 方法开发 方法开发

背景情况:

  • 基础集对于分子量子化学计算的准确性和效率至关重要.
  • 当前基础集的开发往往受到非公开的,不透明的方法和工具的阻碍.
  • 缺乏可访问性限制了可复制性和计算化学的进步.

研究的目的:

  • 介绍BasisOpt,一个新的,用户友好的工具,用于自动化基础集优化.
  • 为基础开发提供一个开放和可访问的框架,可适应各种量子化学程序.
  • 为了标准化基础测试和可视化优化流程和结果.

主要方法:

  • 开发一个可访问的工作流程的自动化优化框架 (BasisOpt).
  • 实施标准化程序来测试和评估优化的基础集.
  • 整合可视化工具,以优化基础集和优化轨迹.

主要成果:

  • 证明了对贵重气体 (He,Ne,Ar) 的密度匹配基础集的成功优化.
  • 展示了对分子系统的def2-SVP基础集指数的重新优化,超越了原子优化.
  • 实现了大基数组的自动减少,使其成为一个紧的 (10s5p) 组合,同时最大限度地减少了贵重气体的能量.

结论:

  • BasisOpt为量子化学中的基础集优化提供了一个透明,可适应和高效的解决方案.
  • 该工具有助于开发新型,高性能基础集,推进计算化学.
  • 开放的可访问性和可视化功能促进可重现性和更广泛地采用优化的基础集.