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Quantum Numbers02:43

Quantum Numbers

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It is said that the energy of an electron in an atom is quantized; that is, it can be equal only to certain specific values and can jump from one energy level to another but not transition smoothly or stay between these levels.
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The Quantum-Mechanical Model of an Atom02:45

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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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Valence Bond Theory02:45

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Overview of Valence Bond Theory
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Valence Bond Theory02:42

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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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2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

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Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
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Molecular Orbital Theory I02:35

Molecular Orbital Theory I

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Overview of Molecular Orbital Theory
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Related Experiment Video

Updated: Jan 20, 2026

Gradient Echo Quantum Memory in Warm Atomic Vapor
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Gradient Echo Quantum Memory in Warm Atomic Vapor

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Fully Quantum Embedding with Density Functional Theory for Full Configuration Interaction Quantum Monte Carlo.

Hayley R Petras1,2, Daniel S Graham3, Sai Kumar Ramadugu1,2

  • 1Department of Chemistry , University of Iowa , Iowa City , Iowa 52242 , United States.

Journal of Chemical Theory and Computation
|August 27, 2019
PubMed
Summary

We developed a quantum embedded initiator full configuration interaction quantum Monte Carlo (i-FCIQMC) method. This approach accurately models bond dissociation energies, showing promise for catalysis research.

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Area of Science:

  • Quantum chemistry
  • Computational chemistry
  • Materials science

Background:

  • Accurate modeling of chemical bonds is crucial for understanding reactions.
  • Existing methods may struggle with strong correlation effects in bond breaking.
  • Quantum embedding methods offer a way to treat complex systems efficiently.

Purpose of the Study:

  • To develop and validate a fully quantum embedded initiator full configuration interaction quantum Monte Carlo (i-FCIQMC) method.
  • To assess the accuracy of the new method for studying ionic and covalent bonds.
  • To explore the application of i-FCIQMC-in-DFT in catalysis.

Main Methods:

  • Development of a fully quantum embedded i-FCIQMC.
  • Utilizing a Huzinaga projection operator for embedding.
  • Application to lithium hydride (LiH) and hydrogen fluoride (HF) physisorbed to benzene.
  • Comparison with coupled cluster singles and doubles with perturbative triples embedded in density functional theory (CCSD(T)-in-DFT).

Main Results:

  • The i-FCIQMC embedded in density functional theory (i-FCIQMC-in-DFT) achieved accuracy comparable to CCSD(T)-in-DFT for dissociation energies.
  • i-FCIQMC-in-DFT showed improved accuracy over CCSD(T)-in-DFT for the HF bond dissociation energy curve due to strong correlation.
  • The method effectively minimizes the number of orbitals required for accurate calculations.

Conclusions:

  • The developed i-FCIQMC-in-DFT method is a powerful tool for studying bond breaking.
  • This method offers high accuracy, particularly in cases with strong correlation.
  • The findings have significant implications for computational catalysis research.