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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 one, the...
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In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
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In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the...
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Atomic Nuclei: Nuclear Spin State Population Distribution01:14

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Near absolute zero temperatures, in the presence of a magnetic field, the majority of nuclei prefer the lower energy spin-up state to the higher energy spin-down state. As temperatures increase, the energy from thermal collisions distributes the spins more equally between the two states. The Boltzmann distribution equation gives the ratio of the number of spins predicted in the spin −½ (N−) and spin +½ (N+) states.
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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 concept of the inertia tensor is employed to depict the mass distribution and rotational inertia of a solid or rigid object. This tensor is expressed through a three-by-three matrix. Each component within this matrix corresponds to varying moments of inertia about specific axes.
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Related Experiment Video

Updated: Apr 16, 2026

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
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Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser

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The total position-spread tensor: spin partition.

Muammar El Khatib1, Oriana Brea1, Edoardo Fertitta2

  • 1Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMC, Université de Toulouse (UPS) et CNRS (UMR-5626), 118, Route de Narbonne, 31062 Toulouse Cedex, France.

The Journal of Chemical Physics
|March 10, 2015
PubMed
Summary

The Total Position Spread (TPS) tensor reveals insights into electron mobility. Partitioning the TPS tensor by spin provides a powerful method to study spin fluctuations and entanglement in molecules and materials.

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Area of Science:

  • Quantum chemistry
  • Condensed matter physics
  • Materials science

Background:

  • The Total Position Spread (TPS) tensor is crucial for understanding electron mobility in molecular and extended systems.
  • Existing methods primarily focus on charge mobility, with limited exploration of spin-related properties.

Purpose of the Study:

  • To derive and discuss the spin-partitioned Total Position Spread (TPS) tensor.
  • To investigate the relationship between spin-partitioned TPS and spin fluctuations.
  • To analyze charge and spin mobility in hydrogen systems and model Hamiltonians.

Main Methods:

  • Analytical derivation of the spin-partitioned TPS tensor.
  • Numerical calculations using Full Configuration Interaction (FCI) with a V6Z basis set.
  • Investigation of hydrogen molecules, non-dimerized open chains (Hubbard Hamiltonian), and linear hydrogen chains (Hn).

Main Results:

  • Spin-summed TPS correlates with charge mobility, while spin-partitioned TPS reveals spin fluctuations.
  • Hydrogen molecules at large distances show quadratic growth in partitioned TPS, linked to entanglement.
  • Hydrogen systems exhibit maxima in spin-summed TPS near 2 bohrs (Mott transition) and quadratic growth in spin-partitioned TPS at long distances (high spin mobility).

Conclusions:

  • Spin-partitioning the TPS tensor offers a novel approach to probe spin dynamics and entanglement.
  • The study highlights the connection between electronic structure, charge/spin mobility, and quantum phenomena like Mott transitions and entanglement.