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Related Concept Videos

Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

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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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Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

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Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
1.5K
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

1.4K
Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the involved orbitals. The...
1.4K
The Pauli Exclusion Principle03:06

The Pauli Exclusion Principle

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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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Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

1.3K
Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
1.3K
Atomic Nuclei: Nuclear Spin State Overview01:03

Atomic Nuclei: Nuclear Spin State Overview

1.8K
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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Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
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Spin-Orbit Matrix Elements for a Combined Spin-Flip and IP/EA approach.

Oinam Romesh Meitei1, Shannon E Houck1, Nicholas J Mayhall1

  • 1Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States.

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|April 29, 2020
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Summary

This study introduces an efficient method for calculating spin-orbit matrix elements in complex systems. The approach yields surprisingly accurate spin-orbit coupling constants using simplified wave function approximations.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Calculating spin-orbit interactions is crucial for understanding molecular properties.
  • Previous methods often struggle with multiconfigurational systems possessing spin and spatial degeneracies.

Purpose of the Study:

  • To develop a practical and efficient computational approach for Breit-Pauli spin-orbit matrix elements.
  • To investigate the accuracy of this method for multiconfigurational systems.

Main Methods:

  • Utilized the recently developed RAS-nSF-IP/EA method.
  • Employed the Wigner-Eckart theorem for efficient computation using a single one-particle reduced density matrix.
  • Applied a mean-field spin-orbit approximation for two-electron contributions.

Main Results:

  • Achieved surprisingly accurate spin-orbit coupling constants.
  • Evaluated the impact of basis set choice and additional excitations on accuracy.
  • Examined the effect of core and semicore orbital correlation.

Conclusions:

  • The developed method provides accurate spin-orbit coupling constants for complex systems.
  • Efficient wave function approximations can yield high accuracy despite neglecting dynamical correlation.