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Molecular Orbital Theory I

Molecular Orbital Theory I

Overview of Molecular Orbital Theory

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

Valence Bond Theory and Hybridized Orbitals

Valence Bond Theory and Hybridized Orbitals

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...

The Quantum-Mechanical Model of an Atom

The Quantum-Mechanical Model of an Atom

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.

Molecular Geometry and Dipole Moments

Molecular Geometry and Dipole Moments

The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:

Hybridization of Atomic Orbitals I

Hybridization of Atomic Orbitals I

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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Updated: Feb 26, 2026

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

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

Published on: August 2, 2019

トポロジック量子化学

Barry Bradlyn¹, L Elcoro², Jennifer Cano¹

¹Princeton Center for Theoretical Science, Princeton University, Princeton, New Jersey 08544, USA.

|July 21, 2017

まとめ

この要約は機械生成です。

研究者はトポロジック量子化学を開発しトポロジックと化学結合を結びつける新しい電子バンド理論を開発しましたこのフレームワークは,すべての可能なバンド構造を分類し,既知の例を超えて新しいトポロジカル材料の予測を大幅に拡張します.

さらに関連する動画

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser

Published on: June 28, 2018

関連する実験動画

Last Updated: Feb 26, 2026

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

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

Published on: August 2, 2019

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser

Published on: June 28, 2018

科学分野:

凝縮物質物理学
材料科学
量子化学について

背景:

トポロジカル・アイソレーターや半金属は,そのトポロジーのおかげでユニークな電子特性を発揮します.
現在の方法では,限られた数のトポロジカルな材料のみを特定し,既存の発見アプローチに疑問を投げかけています.
材料におけるトポロジ的性質の普及を規定する基本的原理の理解にはギャップがある.

研究の目的:

材料のトポロジを局所化学結合と結びつける包括的な電子帯理論を提案する.
異なる結晶対称性における全ての可能なバンド構造を分類するための枠組みを確立する.
現在知られているものよりも広い範囲のトポロジカル材料を特定する.

主な方法:

トポロジカル量子化学の理論を開発し,相互空間のためのグラフ理論とリアル空間のためのグループ理論を統合した.
すべての230の結晶対称性群の局所的な原子軌道から生じる分類帯構造.
特定されたバンド構造は,非微不足道なトポロジーを表しています.

主要な成果:

基本的な化学的および結晶学的原理に基づいた帯状構造と弱い相関性のある材料の普遍的な記述を確立しました.
すべての結晶対称性グループでトポロジ的に非微妙なバンド構造を成功裏に分類した.
既知のトポロジック断熱器の性質についての新しい洞察を提供した.

結論:

トポロジカル量子化学の理論は,完全な電子帯理論を提供し,トポロジとローカル化学結合を統一します.
このアプローチはトポロジカル材料の予測数を大幅に拡大し,その流行が過小評価されていることを示唆しています.
このフレームワークは,新しいトポロジック量子材料の体系的な発見のための強力なツールを提供します.