Jove
Visualize
联系我们
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

相关概念视频

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

42.1K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
42.1K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

46.7K
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...
46.7K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

31.9K
sp3d and sp3d 2 Hybridization
31.9K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

31.9K
Overview of Molecular Orbital Theory
31.9K
The Aufbau Principle and Hund's Rule03:02

The Aufbau Principle and Hund's Rule

47.0K
To determine the electron configuration for any particular atom, we can build the structures in the order of atomic numbers. Beginning with hydrogen, and continuing across the periods of the periodic table, we add one proton at a time to the nucleus and one electron to the proper subshell until we have described the electron configurations of all the elements. This procedure is called the aufbau principle, from the German word aufbau (“to build up”). Each added electron occupies the...
47.0K
Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

9.0K
According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
9.0K

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

In Vivo Multiplexed Analysis of Aminopeptidase Activities by Hyperpolarized Molecular Probes for Tumor Diagnostic Applications.

Journal of the American Chemical Society·2026
Same author

Van der Waals Interactions between Nonpolar Alkyl Chains and Polar ZnO Surfaces in Gas Sensing Dynamics of Aliphatic Carboxylic Acids.

ACS nano·2026
Same author

The Auxiliary-Field Quantum Monte Carlo Method with Seniority-Zero Trial Wave Function.

Journal of chemical theory and computation·2025
Same author

Photonic band gaps in quasiperiodic approximants with a consideration of hyperuniformity.

Journal of physics. Condensed matter : an Institute of Physics journal·2025
Same author

ADAPT-QSCI: Adaptive Construction of an Input State for Quantum-Selected Configuration Interaction.

Journal of chemical theory and computation·2024
Same author

Directly monitoring the dynamic in vivo metabolisms of hyperpolarized <sup>13</sup>C-oligopeptides.

Science advances·2024

相关实验视频

Updated: Jun 15, 2025

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit
05:30

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit

Published on: September 8, 2023

506

Ab initio扩展了哈伯德短聚烯模型,用于高效的量子计算.

Yuichiro Yoshida1, Nayuta Takemori1,2, Wataru Mizukami1,3

  • 1Center for Quantum Information and Quantum Biology, Osaka University, 1-2 Machikaneyama, Toyonaka, Osaka 560-0043, Japan.

The Journal of chemical physics
|August 28, 2024
PubMed
概括

我们开发了一种用于分子电子结构计算的新量子计算方法. 这种方法简化了复杂的哈密尔顿式,提高了量子化学的效率和可扩展性.

更多相关视频

Silicon Metal-oxide-semiconductor Quantum Dots for Single-electron Pumping
14:58

Silicon Metal-oxide-semiconductor Quantum Dots for Single-electron Pumping

Published on: June 3, 2015

14.6K
Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
05:39

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Published on: August 2, 2019

9.6K

相关实验视频

Last Updated: Jun 15, 2025

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit
05:30

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit

Published on: September 8, 2023

506
Silicon Metal-oxide-semiconductor Quantum Dots for Single-electron Pumping
14:58

Silicon Metal-oxide-semiconductor Quantum Dots for Single-electron Pumping

Published on: June 3, 2015

14.6K
Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
05:39

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Published on: August 2, 2019

9.6K

科学领域:

  • 量子计算是一种量子计算.
  • 计算化学计算化学
  • 材料科学 材料科学 材料科学

背景情况:

  • 准确的分子电子结构计算对于理解化学系统至关重要.
  • 目前的量子计算方法由于复杂的哈密尔顿数而面临着可扩展性的挑战.
  • Ab initio向下折叠是一种通常用于周期性材料的方法.

研究的目的:

  • 适应初始下折方法,以实现分子电子结构的高效量子计算.
  • 为了减少量子模拟的第一原则哈密尔顿的计算复杂性.
  • 为了实现更可扩展的量子化学计算.

主要方法:

  • 引入了一个通过ab initio向下折叠获得的扩展的哈密尔顿式.
  • 通过消除高能电子自由度来粗化哈密尔顿的第一原则.
  • 采用受约束的随机相近似方法进行集成的动态电子相关性.
  • 将模型哈密尔顿式映射到费米子到量子比特表示.

主要成果:

  • 将电子排斥积分项的数量从O(N4) 减少到O(N2).
  • 验证了垂直激发能量的方法以及乙烯,丁烯和六烯的特征.
  • 捕获的趋势与实验和高级量子化学计算一致.
  • 对于映射的哈密尔顿人来说,表现出明显较低的L1规范,表明可扩展性得到改善.

结论:

  • 最初扩展的哈密尔顿式显示了量子计算机上的量子化学计算的巨大潜力.
  • 该方法为分子电子结构模拟提供了更好的可扩展性.
  • 这种方法促进了复杂化学系统的高效量子计算.