title: Gas-phase and Ar-matrix SQM scaling factors for various DFT functionals with basis sets including polarization and diffuse functions.
abstract: Scaling factors for Pulay's scaled quantum mechanical (SQM) scheme have been determined for four different widely used DFT functionals (PBE, B3LYP, B3PW91, and M06-2X) and for two basis sets (6-31++G** and aug-cc-pVTZ) by fitting computed results to 347 fundamental experimental vibrational frequencies of 33 molecules. Measurements in the gas phase and in solid argon matrices were used independently in the fitting procedure in order to provide a simple method of estimating matrix shifts. The accuracy of the new scaling factors is demonstrated on test molecules including hydrogen-bonded systems and molecules containing chlorine and sulfur atoms.
authors.affiliation: Laboratory of Molecular Spectroscopy, Institute of Chemistry, Eötvös University, Budapest, Hungary.
authors.forename: Csaba
authors.initials: C
authors.lastname: Fábri
authors.forename: Tamás
authors.initials: T
authors.lastname: Szidarovszky
authors.forename: Gábor
authors.initials: G
authors.lastname: Magyarfalvi
authors.forename: György
authors.initials: G
authors.lastname: Tarczay
mesh_terms: D001128:Argon / Q000737:chemistry*; D002713:Chlorine / Q000737:chemistry; D004058:Diffusion; D005740:Gases / Q000737:chemistry; D006860:Hydrogen Bonding; D011789:Quantum Theory; D013455:Sulfur / Q000737:chemistry; D014732:Vibration
chemical_list: D005740:Gases; D002713:Chlorine; D001128:Argon; D013455:Sulfur