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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

Atomic Nuclei: Nuclear Relaxation Processes

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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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Fermi Level Dynamics01:12

Fermi Level Dynamics

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The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
284
Atomic Nuclei: Nuclear Spin State Overview01:03

Atomic Nuclei: Nuclear Spin State Overview

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NMR-active nuclei have energy levels called 'spin states' that are associated with the orientations of their nuclear magnetic moments. In the absence of a magnetic field, the nuclear magnetic moments are randomly oriented, and the spin states are degenerate. When an external magnetic field is applied, the spin states have only 2 + 1 orientations available to them. A proton with = ½ has two available orientations. Similarly, for a quadrupolar nucleus with a nuclear spin value of...
1.0K
Atomic Nuclei: Nuclear Spin01:08

Atomic Nuclei: Nuclear Spin

2.0K
All atomic particles possess an intrinsic angular momentum, or 'spin'. Electrons, protons, and neutrons each have a spin value of ½, although protons and neutrons in nuclei may have higher half-integer spins owing to energetic factors.
Atomic nuclei have a net nuclear spin, , which can have an integer or half-integer value. In atomic nuclei, the spins of protons are paired against each other but not with neutrons, and vice versa. Consequently, an even number of protons does not...
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Atomic Nuclei: Types of Nuclear Relaxation01:28

Atomic Nuclei: Types of Nuclear Relaxation

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Nuclear relaxation restores the equilibrium population imbalance and can occur via spin–lattice or spin–spin mechanisms, which are first-order exponential decay processes.
In spin–lattice or longitudinal relaxation, the excited spins exchange energy with the surrounding lattice as they return to the lower energy level. Among several mechanisms that contribute to spin–lattice relaxation, magnetic dipolar interactions are significant. Here, the excited nucleus transfers...
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Related Experiment Video

Updated: Jul 20, 2025

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

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Nonadiabatic Nuclear-Electron Dynamics: A Quantum Computing Approach.

Arseny Kovyrshin1, Mårten Skogh1,2, Lars Tornberg1

  • 1Data Science and Modelling, Pharmaceutical Sciences, R&D, AstraZeneca Gothenburg, Pepparedsleden 1, Molndal SE-431 83, Sweden.

The Journal of Physical Chemistry Letters
|August 1, 2023
PubMed
Summary
This summary is machine-generated.

This study introduces a quantum algorithm for simulating molecular dynamics, enabling the study of persistent entanglement between electrons and nuclei during proton transfer. This approach overcomes computational scaling limitations for complex quantum systems.

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Area of Science:

  • Quantum chemistry
  • Computational physics
  • Molecular dynamics

Background:

  • Coupled electron-nuclear dynamics often uses approximations like the Born-Huang expansion, treating nonadiabatic effects as perturbations.
  • Native multicomponent methods avoid approximations but face computational scaling challenges.

Purpose of the Study:

  • To develop and apply a quantum algorithm for simulating molecular time-evolution without a priori approximations.
  • To investigate proton transfer dynamics in malonaldehyde using a quantum computing approach.

Main Methods:

  • Proposed a novel quantum algorithm for simulating coupled electron-nuclear dynamics.
  • Applied the algorithm to model proton transfer in malonaldehyde with a rigid scaffold.
  • Explored generalization to include classical molecular scaffold dynamics.

Main Results:

  • Demonstrated persistent entanglement between electronic and nuclear degrees of freedom under nonadiabatic conditions.
  • Showcased the potential of quantum computing to handle complex molecular dynamics simulations.

Conclusions:

  • The developed quantum algorithm offers a promising avenue for studying nonadiabatic quantum electron-nuclear dynamics.
  • This method could become a valuable tool for molecular system research with advancements in quantum computing power.