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Related Concept Videos

The Quantum-Mechanical Model of an Atom02:45

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. Schrödinger...
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Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Using pseudopotentials within the interacting quantum atoms approach.

Davide Tiana1, E Francisco, M A Blanco

  • 1Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, 33006-Oviedo, Spain.

The Journal of Physical Chemistry. A
|June 23, 2009
PubMed
Summary
This summary is machine-generated.

This study extends the interacting quantum atoms (IQA) approach for electronic structure calculations to heavy-atom systems and larger molecules. The new protocol provides reasonable results, improving computational chemistry for complex systems.

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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

Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Electronic Structure Theory

Background:

  • The Interacting Quantum Atoms (IQA) approach offers insights into chemical bonding.
  • Current limitations restrict IQA applications to smaller systems and lighter elements.
  • Pseudopotential or effective core potential (ECP) methods are crucial for heavy-atom electronic structure calculations.

Purpose of the Study:

  • To develop a general strategy for applying the IQA approach to pseudopotential/ECP electronic structure calculations.
  • To expand the applicability of IQA to heavy-atom systems and larger molecules.
  • To assess the accuracy of the proposed IQA protocol with pseudopotentials.

Main Methods:

  • Extending the IQA methodology to incorporate pseudopotential electronic structure data.
  • Computing interatomic surfaces from core-reconstructed densities.
  • Integrating reduced density matrices derived from pseudowave functions.

Main Results:

  • The proposed protocol successfully extends IQA to heavy-atom systems and larger molecules.
  • Reasonable results were obtained when interatomic surfaces were computed from core-reconstructed densities.
  • Comparison with all-electron calculations showed better reproduction of exchange-correlation energies than Coulombic contributions.

Conclusions:

  • The developed strategy effectively integrates pseudopotential electronic structure calculations into the IQA framework.
  • This advancement broadens the scope of IQA for studying chemical bonding in complex systems.
  • Inaccuracies in atomic populations and core-electron leakage were identified as factors affecting Coulombic contributions.