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Spin–Spin Coupling: One-Bond Coupling01:17

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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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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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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
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sp3d and sp3d 2 Hybridization
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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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Simulating Spin-Orbit Coupling with Quasidegenerate N-Electron Valence Perturbation Theory.

Rajat Majumder1, Alexander Yu Sokolov1

  • 1Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio43210, United States.

The Journal of Physical Chemistry. A
|January 4, 2023
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Summary

This study introduces spin-orbit coupling effects into quasidegenerate N-electron valence perturbation theory (SO-QDNEVPT2), enabling accurate calculations for molecular properties. The new methods, SO-QDNEVPT2 and SOMF-QDNEVPT2, show promise for treating spin-orbit coupling efficiently.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Accurate theoretical treatment of electron correlation and spin-orbit coupling is crucial for understanding molecular properties.
  • Existing methods often struggle to efficiently combine static and dynamic correlation with spin-orbit effects.

Purpose of the Study:

  • To implement and validate spin-orbit coupling effects within the quasidegenerate N-electron valence perturbation theory (QDNEVPT2) framework.
  • To assess the accuracy of the new SO-QDNEVPT2 and SOMF-QDNEVPT2 methods for various chemical systems.

Main Methods:

  • Development of the first implementation of spin-orbit coupling in fully internally contracted second-order quasidegenerate N-electron valence perturbation theory (SO-QDNEVPT2).
  • Inclusion of a simplified spin-orbit mean-field approximation (SOMF-QDNEVPT2).
  • Application to group 14 and 16 hydrides, 3d and 4d transition metal ions, and actinide dioxides.

Main Results:

  • SO-QDNEVPT2 and SOMF-QDNEVPT2 accurately predict zero-field splittings for group 14 and 16 molecules.
  • SO-QDNEVPT2 shows significantly higher accuracy than SOMF-QDNEVPT2 for 3d transition metal ions.
  • Both methods provide results in good agreement with experimental and previous theoretical data for transition metal ions and actinide dioxides.

Conclusions:

  • SO-QDNEVPT2 and SOMF-QDNEVPT2 are effective multireference methods for incorporating spin-orbit coupling.
  • These methods offer a computationally efficient approach for studying systems with strong spin-orbit interactions.
  • The developed methods represent a significant advancement in computational quantum chemistry.