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Related Concept Videos

Valence Bond Theory02:42

Valence Bond Theory

8.5K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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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.
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Band Theory

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When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
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The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
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Biasing of P-N Junction01:16

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The operation of a p-n junction diode involves various biasing conditions, including forward bias, reverse bias, and equilibrium.
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Related Experiment Video

Updated: Jun 28, 2025

Theoretical Calculation and Experimental Verification for Dislocation Reduction in Germanium Epitaxial Layers with Semicylindrical Voids on Silicon
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Theoretical Calculation and Experimental Verification for Dislocation Reduction in Germanium Epitaxial Layers with Semicylindrical Voids on Silicon

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Diabatic Valence-Hole Concept.

Jun Jiang1

  • 1Center for Accelerator Mass Spectrometry, Lawrence Livermore National Laboratory, Livermore, California 94550, United States.

The Journal of Physical Chemistry. A
|April 22, 2024
PubMed
Summary

A unified model using the valence-hole concept explains spectroscopic anomalies in excited states of CN, N2, SiC, and Si2 molecules. This approach clarifies complex electronic structures and bonding in these diatomic systems.

Area of Science:

  • Quantum Chemistry
  • Molecular Spectroscopy
  • Theoretical Chemistry

Background:

  • Previous application of a global diabatization scheme based on the "valence-hole" concept to C2 molecules.
  • Observed spectroscopic strangenesses in excited states of various diatomic molecules, including energy level structure, predissociation linewidths, and radiative lifetimes.
  • The need for a unified theoretical framework to understand complex electronic interactions in excited molecular states.

Purpose of the Study:

  • To extend the valence-hole diabatization model to the electronically excited states of CN, N2, SiC, and Si2 molecules.
  • To account for and explain previously observed spectroscopic anomalies in these molecules using a unified theoretical approach.
  • To investigate the role of valence-hole electron configurations in shaping the global electronic structure and bonding.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Related Experiment Videos

Last Updated: Jun 28, 2025

Theoretical Calculation and Experimental Verification for Dislocation Reduction in Germanium Epitaxial Layers with Semicylindrical Voids on Silicon
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All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

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Main Methods:

  • Application of a global diabatization scheme based on the "valence-hole" concept.
  • Modeling of avoided crossings in the electronic-state symmetry manifolds of CN, N2, SiC, and Si2.
  • Analysis of valence-hole electron configurations (e.g., 3σ24σ11π45σ2 in CN) and their correlation with atomic promotions and dissociation limits.

Main Results:

  • The unified valence-hole model successfully accounts for spectroscopic strangenesses in the excited states of CN, N2, SiC, and Si2.
  • Identification of key valence-hole configurations with triply occupied "valence-core" orbitals, leading to nominal bond orders of three or higher.
  • Demonstration that avoided crossings between valence-hole states and states with filled valence-cores create complex electronic structure networks.

Conclusions:

  • The valence-hole concept provides a powerful and unified explanation for complex electronic structures and spectroscopic features in excited diatomic molecules.
  • The model highlights the significant role of valence-hole states in shaping the global electronic structure and influencing molecular bonding.
  • The valence-hole concept should be integrated into the fundamental understanding of chemical bonding.