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Related Concept Videos

Valence Bond Theory and Hybridized Orbitals02:38

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...
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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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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

Published on: April 12, 2019

Double-hybrid density-functional theory made rigorous.

Kamal Sharkas1, Julien Toulouse, Andreas Savin

  • 1Laboratoire de Chimie Théorique, Université Pierre et Marie Curie and CNRS, 75005 Paris, France. kamal.sharkas@etu.upmc.fr

The Journal of Chemical Physics
|February 17, 2011
PubMed
Summary
This summary is machine-generated.

We derived new double-hybrid approximations for quantum chemistry calculations. Our best one-parameter model, 1DH-BLYP, offers accurate predictions for chemical reaction energies and barrier heights.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry

Background:

  • Double-hybrid approximations combine Hartree-Fock exchange with density functional theory.
  • Accurate prediction of molecular properties requires robust computational methods.

Purpose of the Study:

  • To derive and evaluate a new class of one-parameter double-hybrid approximations.
  • To assess their performance against established methods for chemical accuracy.

Main Methods:

  • Rigorous derivation of double-hybrid approximations incorporating density-scaled correlation energy.
  • Testing on datasets for atomization energies and reaction barrier heights.

Main Results:

  • The proposed one-parameter double-hybrid schemes show competitive performance.
  • The 1DH-BLYP model approximates established two-parameter methods, suggesting theoretical support.

Conclusions:

  • One-parameter double-hybrid approximations offer a balance of accuracy and simplicity.
  • These methods are theoretically grounded and empirically effective for general chemical applications.