Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1250443 | Vibrational Spectroscopy | 2012 | 8 Pages |
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.
Related Topics
Physical Sciences and Engineering
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Authors
Małgorzata A. Broda, Aneta Buczek, Teobald Kupka, Jakub Kaminsky,