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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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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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Molecular Orbital Theory I02:35

Molecular Orbital Theory I

32.4K
Overview of Molecular Orbital Theory
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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

32.7K
sp3d and sp3d 2 Hybridization
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Complexation Equilibria: Overview01:23

Complexation Equilibria: Overview

761
Complexation reactions take place when dative or coordinate covalent bonds form between metal ions and ligands. The compounds formed in these reactions are called coordination compounds. The number of bonds formed between the metal ion and the ligands is called its coordination number. Generally, most metal ions in an aqueous solution are solvated by water molecules and thus exist as aqua complexes.
The equilibrium constant of the complexation reaction is represented as the formation constant...
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Updated: Aug 10, 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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量子化学はなぜそんなに複雑なのか

Jack Simons1

  • 1Henry Eyring Center for Theoretical Chemistry, Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, United States.

Journal of the American Chemical Society
|February 14, 2023
PubMed
まとめ

量子化学は多くの計算方法を提供していますが 研究者にとって その強みと弱みを理解することは 極めて重要です この視点は,量子化学における方法の多様性と計算上の課題の背後にある理由を明確にします.

科学分野:

  • 量子化学について
  • コンピュータ化学
  • 材料科学

背景:

  • 量子化学の方法は化学,生物学,物理,材料科学で広く使用されています.
  • 膨大な数の計算方法 (例えば,Hartree-Fock,DFT,Coupled-Clusters) とベースセットは混乱を引き起こす可能性があります.
  • これらの方法のニュアンスを理解することは 効果的な研究に不可欠です

研究 の 目的:

  • 量子化学の方法の拡散を説明するために
  • 様々な計算方法の長所と短所を明らかにする.
  • 重要な化学特性を抽出する計算上の課題を明確にする.

主な方法:

  • 軌道と反対称性の役割を含む量子化学の原理の説明
  • 軌道数に関連した計算スケーリングの議論.
  • 広範なエネルギーから集中的な特性を得ることの課題を例示する.

主要な成果:

  • 量子化学の複雑さは,正確な波関数記述と計算効率の必要性から生じる.
  • 波関数に対する反対称性要求は,軌道数によって計算コストが立方体またはそれ以上になる.
  • 結合エネルギーのような強固な性質を抽出するには,シュレーディンガー方程式から広範囲なエネルギーを慎重に扱う必要があります.

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

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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関連する実験動画

Last Updated: Aug 10, 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

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

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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結論:

  • 研究者は様々な量子化学のツールキットとその基礎となる原理を理解することで利益を得ます
  • 計算上のスケーリングとエネルギー拡張性の認識は,適切な方法を選択するのに役立ちます.
  • この展望は,より広範な科学者のために量子化学のコンピューティングの風景を解明することを目的としています.