6533b86dfe1ef96bd12ca856
RESEARCH PRODUCT
Nuclear magnetic shielding constants in the CC2 model
John F. StantonOve ChristiansenJürgen Gausssubject
Electronic correlationAtomic orbitalChemistryRelaxation effectChemical shiftElectromagnetic shieldingGeneral Physics and AstronomyMoleculeShielding effectPhysical and Theoretical ChemistryPerturbation theoryAtomic physicsdescription
Abstract Test calculations of nuclear magnetic shielding constants in the CC2 model are performed using the gauge-including atomic orbital approach. Absolute shielding constants are reported for reprsentative first-row hydrides, a few multiply bonded molecules and some challenging cases. The performance of CC2 is analyzed by comparison with experimental data and results from calculations employing more sophisticated treatments of electron correlation. In most cases, CC2 shieldings and chemical shifts are close to those obtained at second-order perturbation theory, despite the fact that the CC2 model includes an approximate treatment of orbital relaxation effects at the correlated level.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1997-02-01 | Chemical Physics Letters |