6533b7ddfe1ef96bd1273db4
RESEARCH PRODUCT
Theoretical investigations of the IR spectroscopy of Ni(C(2)S(2)H(2))(2). A case study of the P_VMWCI(2) algorithm including anharmonic effects.
Manthos G. PapadopoulosAggelos AvramopoulosDaisy Y. Zhang-negrerieDidier BéguéLuis Serrano-andrésPierre Labégueriesubject
Spectrophotometry InfraredInfraredChemistryOvertoneAnharmonicityNear-infrared spectroscopyGeneral Physics and AstronomyInfrared spectroscopyConfiguration interactionModels TheoreticalSpectral lineCoordination ComplexesNickelPhysics::Chemical PhysicsPhysical and Theoretical ChemistryWave functionAlgorithmAlgorithmsdescription
The near infrared (NIR) spectra of bis(ethylene-1,2-dithiolato)nickel, Ni(C(2)S(2)H(2))(2) are fully interpreted here by applying a method developed for efficient automatic computation of both the infrared wave numbers and the intensities. The employed procedure uses parallel variational multiple window configuration interaction wave functions, the so-named P_VMWCI(2) algorithm, which incorporates both the mechanical and the electric anharmonic effects. It is shown that inclusion of anharmonicities is crucial for correctly assigning the fundamental, combination, and overtone vibrational frequencies in the infrared spectrum of the target system, for which conflicting assignments are found in literature.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-09-23 | Physical chemistry chemical physics : PCCP |