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RESEARCH PRODUCT
Anharmonic vibrational frequency calculations for solvated molecules in the B3LYP Kohn–Sham basis set limit
Małgorzata A. BrodaAneta BuczekTeobald KupkaJakub Kaminskýsubject
ChemistryVibrational partition functionMolecular vibrationAnharmonicityPhysics::Atomic and Molecular ClustersKohn–Sham equationsPhysics::Chemical PhysicsSolvent effectsConfiguration interactionAtomic physicsPolarizable continuum modelSpectroscopyBasis setdescription
Abstract The solvent dependence of harmonic and anharmonic vibrational wavenumbers of water, formaldehyde and formamide was studied using the B3LYP method. The results obtained with the hierarchy of Jensen's polarization-consistent basis sets were fitted with two-parameter formula toward the B3LYP Kohn–Sham complete basis set (CBS) limit. Anharmonic corrections have been obtained by a second order perturbation treatment (VPT2) and vibrational configuration interaction (VCI) method. The solvent environment was treated according to the self-consistent reaction field polarizable continuum model (SCRF PCM) approach.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-11-01 | Vibrational Spectroscopy |