Self‐Consistent Perturbation Theory. II. Nuclear‐Spin Coupling Constants

Autor:	John A. Pople, J. W. McIver, N. S. Ostlund
Rok vydání:	1968
Předmět:	Coupling Coupling constant Fermi contact interaction Spins Chemistry Quantum electrodynamics Isotropy General Physics and Astronomy Molecular orbital Perturbation theory (quantum mechanics) Physical and Theoretical Chemistry Spin (physics)
Zdroj:	The Journal of Chemical Physics. 49:2965-2970
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.1670537
Popis:	The finite pertubation method developed in the first paper of this series is applied to isotropic nuclear‐spin coupling constants, assuming that only a Fermi contact mechanism couples the electron and nuclear spins. Results for some simple systems are calculated using self‐consistent molecular orbital methods involving the neglect of differential overlap, and on the basis of these results, certain points regarding the mechanisms of spin coupling are discussed. A detailed discussion of the sources and magnitudes of the errors is also presented.
Databáze:	OpenAIRE
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