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Related Concept Videos

Atomic Nuclei: Nuclear Spin State Overview01:03

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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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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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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.
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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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NMR Spectroscopy: Spin–Spin Coupling01:08

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The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved...
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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
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Electronic spin separation induced by nuclear motion near conical intersections.

Yanze Wu1, Joseph E Subotnik2

  • 1Department of Chemistry, University of Pennsylvania, Philadelphia, PA, USA. wuyanze@sas.upenn.edu.

Nature Communications
|January 30, 2021
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Summary
This summary is machine-generated.

A massive Berry force emerges near conical intersections due to spin-orbit coupling, dramatically altering chemical reaction pathways. This force can achieve 100% spin selectivity, enabling new spintronic device designs.

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Area of Science:

  • Chemical Dynamics
  • Quantum Chemistry
  • Spintronics

Background:

  • The Berry force concept, proposed 30 years ago, has had limited exploration in chemical dynamics.
  • Spin-orbit coupling's role in influencing molecular dynamics near conical intersections is not well understood.

Purpose of the Study:

  • To investigate the emergence and impact of Berry force in chemical dynamics.
  • To explore the potential of Berry force for spin selectivity in chemical reactions.
  • To highlight the necessity of including Berry force in semiclassical simulations of intersystem crossing.

Main Methods:

  • Theoretical investigation of molecular dynamics near conical intersections.
  • Inclusion of spin-orbit coupling effects.
  • Exact quantum scattering solutions in two dimensions for a radical reaction.

Main Results:

  • A massive Berry force can arise from small spin-orbit coupling (<10-3 eV) near conical intersections.
  • Berry force significantly alters chemical reaction pathway selection.
  • Spin selectivity up to 100% can be achieved in radical reactions due to Berry force.

Conclusions:

  • Berry force offers a new mechanism for spin selection in chemical reactions.
  • This research opens avenues for designing spintronic devices utilizing nuclear motion and conical intersections.
  • Semiclassical simulations of intersystem crossing must incorporate Berry force to accurately model spin polarization.