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相关概念视频

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

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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.
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Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

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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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Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

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sp3d and sp3d 2 Hybridization
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Ampere-Maxwell's Law: Problem-Solving01:17

Ampere-Maxwell's Law: Problem-Solving

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A parallel-plate capacitor with capacitance C, whose plates have area A and separation distance d, is connected to a resistor R and a battery of voltage V. The current starts to flow at t = 0. What is the displacement current between the capacitor plates at time t? From the properties of the capacitor, what is the corresponding real current?
To solve the problem, we can use the equations from the analysis of an RC circuit and Maxwell's version of Ampère's law.
For the first part of the...
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Inductive Effects on Chemical Shift: Overview01:27

Inductive Effects on Chemical Shift: Overview

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The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
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Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

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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...
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相关实验视频

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Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit
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参数化量子电路学习用于量子化学应用.

Grier M Jones1,2, Viki Kumar Prasad1,2, Ulrich Fekl2

  • 1The Edward S. Rogers Sr. Department of Electrical and Computer Engineering, University of Toronto, 10 King's College Road, Toronto, OntarioM5S 3G4, Canada.

Journal of chemical information and modeling
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概括
此摘要是机器生成的。

参数化量子电路 (PQCs) 显示出量子机器学习 (QML) 在化学问题上的潜力. 然而,即使使用当前的量子硬件,将PQC应用于化学相关的数据集仍然具有挑战性.

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Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
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科学领域:

  • 量子机器学习 (QML) 是一种
  • 计算化学的计算化学

背景情况:

  • 参数化量子电路 (PQC) 是QML中的混合框架.
  • 在量子化学数据集上对PQC的探索有限.

研究的目的:

  • 在化学相关数据上调查PQC的好处和局限性.
  • 使用各种编码策略和方法评估PQC性能.

主要方法:

  • 为5个和16个量子比特构建了168个PQC (14个编码,12个Ansatz).
  • 使用状态向量模拟来分析电路结构,深度和训练集大小.
  • 在噪音模拟和真实量子硬件上评估最佳PQC.

主要成果:

  • 与古典方法相比,PQC面临着与化学相关数据的挑战.
  • 电路结构,深度和训练数据显著影响PQC性能.
  • 评估了真实量子硬件的性能.

结论:

  • 对于所有量子化学问题,PQC还不是一个简单的解决方案.
  • 需要进一步的研究来优化PQC用于复杂的化学任务.
  • 弥合化学的古典和量子方法之间的差距正在进行中.