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Geometric approximation to nuclear spin–spin coupling constants in the water molecule
Author(s) -
Lazzeretti P.
Publication year - 1979
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560150205
Subject(s) - coupling constant , fermi contact interaction , gaussian , molecule , dipole , spin (aerodynamics) , chemistry , fermi gamma ray space telescope , physics , perturbation theory (quantum mechanics) , coupling (piping) , perturbation (astronomy) , atomic physics , molecular physics , quantum mechanics , computational chemistry , materials science , thermodynamics , hyperfine structure , metallurgy
The geometric aproximation is used within the framework of triple perturbation theory to evaluate the contributions to nuclear spin–spin coupling constants in the water molecule provided by the Fermi contact, the spin–orbit, and the spin–dipolar interactions. The results, obtained with SCF wave functions expanded over Gaussian basis sets of increasing quality, are compared with corresponding coupled Hartree–Fock estimates. The limits of the geometric approximation to coupling constants are discussed.