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Related Concept Videos

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

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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.
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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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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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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,...
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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.
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Related Experiment Video

Updated: Jan 13, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Autoionizing excited states of N2 using complex-basis function spin-flip coupled cluster theory.

Abhisek Ghosal1, George C Schatz1

  • 1Department of Chemistry, Northwestern University, Evanston, Illinois 60208, USA.

The Journal of Chemical Physics
|January 7, 2026
PubMed
Summary
This summary is machine-generated.

We calculated autoionization widths for N2 molecule

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Area of Science:

  • Quantum chemistry
  • Molecular physics
  • Plasma science

Background:

  • Collision-induced autoionizing excited states are crucial for plasma formation.
  • Associative ionization occurs when excited states resonate with the continuum.

Purpose of the Study:

  • To compute autoionization widths of doubly excited states in the N2 molecule.
  • To apply novel spin-flip methods for calculating resonance widths.

Main Methods:

  • Equation-of-motion coupled-cluster theory
  • Complex basis functions
  • Newly developed computational protocol using Kaufmann basis functions and spin-flip methods

Main Results:

  • Determined autoionization widths for specific N2 states (3Σg+, 3-43Πu, 23Δg).
  • Demonstrated the reliability of the complex basis function-based spin-flip method for resonance width calculations.

Conclusions:

  • The developed spin-flip method is a robust approach for studying autoionizing states.
  • This method can be extended to a wider range of molecular systems and autoionizing states.