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Related Concept Videos

Van der Waals Interactions01:24

Van der Waals Interactions

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Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
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Valence Bond Theory02:42

Valence Bond Theory

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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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Valence Bond Theory02:45

Valence Bond Theory

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Overview of Valence Bond Theory
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Van der Waals Equation01:10

Van der Waals Equation

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The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
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NMR Spectroscopy of Benzene Derivatives01:37

NMR Spectroscopy of Benzene Derivatives

12.1K
Simple unsubstituted benzene has six aromatic protons, all chemically equivalent. Therefore, benzene exhibits only a singlet peak at δ 7.3 ppm in the 1H NMR spectrum. The observed shift is far downfield because the aromatic ring current strongly deshields the protons. Any substitution on the benzene ring makes the aromatic protons nonequivalent, and the protons split each other. The peak is, therefore, no longer a singlet and the splitting pattern and their associated coupling...
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Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

13.7K
According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
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Updated: Mar 25, 2026

In Situ SIMS and IR Spectroscopy of Well-defined Surfaces Prepared by Soft Landing of Mass-selected Ions
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In Situ SIMS and IR Spectroscopy of Well-defined Surfaces Prepared by Soft Landing of Mass-selected Ions

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Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study.

K Tokár1, R Derian1, L Mitas2

  • 1Institute of Physics, CCMS, Slovak Academy of Sciences, 84511 Bratislava, Slovakia.

The Journal of Chemical Physics
|February 15, 2016
PubMed
Summary
This summary is machine-generated.

Electronic correlations are crucial for vanadium-benzene anions, often missed by standard density functional theory (DFT) methods. Quantum Monte Carlo (QMC) offers a more accurate description for these complex molecular systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Vanadium-benzene complexes are of interest due to their unique electronic structures.
  • Understanding the electronic properties of charged molecular systems is essential for predicting their behavior.
  • Accurate theoretical methods are needed to describe electron correlation effects in transition metal compounds.

Purpose of the Study:

  • To investigate the electronic properties, ground-state multiplets, ionization potentials, and electron affinities of charged vanadium-benzene systems.
  • To compare the performance of explicitly correlated fixed-node quantum Monte Carlo (QMC) and density functional theory (DFT) for these systems.
  • To benchmark computational methods for describing 3d molecular anions with significant electron correlation.

Main Methods:

  • Explicitly correlated fixed-node quantum Monte Carlo (QMC) calculations.
  • Density functional theory (DFT) calculations using various functionals (gradient corrected, hybrids, range-separated hybrids).
  • Study of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms (anions and cations).

Main Results:

  • Electronic correlations play a critical role in the properties of vanadium-benzene anions.
  • Commonly used DFT functionals do not systematically capture these crucial correlation effects in anions.
  • Tightly bound vanadium-benzene cations can be qualitatively described using DFT, but QMC provides a more in-depth understanding.

Conclusions:

  • Explicitly correlated QMC is essential for accurately describing the electronic structure of correlated 3d molecular anions like vanadium-benzene systems.
  • DFT methods, while useful for cations, fail to capture the complex many-body correlation effects in these anions.
  • This study provides a benchmark for future theoretical investigations of transition metal molecular anions requiring a balanced description of short- and long-range correlations.