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The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

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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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Atomic Nuclei: Nuclear Relaxation Processes01:23

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In the absence of an external magnetic field, nuclear spin states are degenerate and randomly oriented. When a magnetic field is applied, the spins begin to precess and orient themselves along (lower energy) or against (higher energy) the direction of the field. At equilibrium, a slight excess population of spins exists in the lower energy state. Because the direction of the magnetic field is fixed as the z-axis,  the precessing magnetic moments are randomly oriented around the z-axis.
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Free Energy Changes for Nonstandard States03:25

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The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:
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The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
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The Bohr Model02:18

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Following the work of Ernest Rutherford and his colleagues in the early twentieth century, the picture of atoms consisting of tiny dense nuclei surrounded by lighter and even tinier electrons continually moving about the nucleus was well established. This picture was called the planetary model since it pictured the atom as a miniature “solar system” with the electrons orbiting the nucleus like planets orbiting the sun. The simplest atom is hydrogen, consisting of a single proton as the...
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Equilibrium Conditions for a Particle01:23

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When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
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Related Experiment Video

Updated: Nov 8, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Embedding Quantum Statistical Excitations in a Classical Force Field.

Susan R Atlas1

  • 1Department of Chemistry and Chemical Biology, Department of Physics and Astronomy, and Center for Quantum Information and Control, University of New Mexico, Albuquerque, New Mexico 87131, United States.

The Journal of Physical Chemistry. A
|April 23, 2021
PubMed
Summary
This summary is machine-generated.

A new physics-based force field accurately models biomolecular dynamics using quantum mechanics. This method avoids complex calculations and extensive training data for charge transfer and polarization simulations.

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Area of Science:

  • Computational Chemistry
  • Biophysics
  • Materials Science

Background:

  • Quantum-mechanically driven charge polarization and transfer are crucial in biomolecular systems.
  • Accurate molecular dynamics (MD) simulations require quantum mechanical (QM) insights for reactive dynamics.
  • Existing methods struggle with consistent chemical descriptions across atom types and at scale.

Purpose of the Study:

  • To introduce a novel physics-based, atomistic force field for biomolecular simulations.
  • To enable accurate QM force calculations across all atoms uniformly.
  • To overcome limitations of current simulation techniques.

Main Methods:

  • Developed the ensemble DFT charge-transfer embedded-atom method (E-DFT-CT-EAM).
  • Utilized ensemble density functional theory (DFT) formulation of the embedded-atom method.
  • Represented charge transfer via ionic state basis densities and polarization via excited-state basis densities.

Main Results:

  • Achieved a uniform QM level of theory across all atoms.
  • Avoided explicit Schrödinger equation solutions and large training datasets.
  • Enabled compact and general force field representation capturing local and system-wide effects.

Conclusions:

  • The E-DFT-CT-EAM offers a scalable and consistent approach for biomolecular simulations.
  • Charge rearrangement is dynamically managed through ensemble weight evolution and chemical potential equalization.
  • This method enhances the accuracy and applicability of MD simulations for complex biological processes.