0382766 - ÚOCHB 2013 RIV NL eng J - Journal Article
Broda, M. A. - Buczek, A. - Kupka, T. - Kaminský, Jakub
Anharmonic vibrational frequency calculations for solvated molecules in the B3LYP Kohn–Sham basis set limit.
Vibrational Spectroscopy. Roč. 63, Nov (2012), s. 432-439. ISSN 0924-2031. E-ISSN 1873-3697
R&D Projects: GA ČR GPP208/10/P356
Institutional research plan: CEZ:AV0Z40550506
Keywords : complete basis set limit * anharmonic vibrational frequencies * DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.747, year: 2012 ; AIS: 0.553, rok: 2012
DOI: https://doi.org/10.1016/j.vibspec.2012.09.005

The solvent dependence of harmonic and anharmonic vibrational wavenumbers of water, formaldehyde and formamide was studied using the B3LYP method.
Permanent Link: http://hdl.handle.net/11104/0212891