Finite perturbation MCSCF and CI calculations of nuclear spin-spin coupling constants for some molecules with multiple bonds
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference40 articles.
1. Finite perturbation–configuration interaction calculations of nuclear spin–spin coupling constants. I. The first row hydrides and the hydrogen molecule
2. Indirect nuclear spin-spin coupling constants within the coupled multiconfiguration hartree-fock approximation
3. Further theoretical studies of the spin–spin coupling constant of HD. Coupled Hartree–Fock calculations of the paramagnetic orbital term and new calculations of the Fermi‐contact term
4. Calculations of the spin–dipolar term and vibrational corrections to the spin–spin coupling constant of HD. An estimate of the value of the Fermi contact term
5. Coupled hartree-fock and second order polarization propagator calculations of indirect nuclear spin-spin coupling constants for diatomic molecules
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3. Density functionals for calculating NMR 1JCH coupling constants in electron-rich systems;Chemical Physics Letters;2008-03
4. Elucidation of the Electronic Structure of Molecules with the Help of NMR Spin−Spin Coupling Constants: The FH Molecule;The Journal of Physical Chemistry A;2005-02-22
5. Systematic strategy for decoding the NMR spin–spin coupling mechanism: the J-OC-PSP method;Magnetic Resonance in Chemistry;2004-09-08
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