ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
An ab initio version of the inner projections of the polarization propagator (IPPP) method to separate different transmission components of nuclear spin-spin coupling constants is presented. All four terms - Fermi contact, spin-dipolar, Paramagnetic spin-orbital, and diamagnetic spin-orbital - contributing to the interaction energy of the nuclear spins are considered and their through-space components analyzed for the 19F-1H coupling of 1-fluoro-propane with a double zeta (DZ) basis set. Results obtained qualitatively agree with experimental data.
Zusätzliches Material:
2 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560300753
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