Gas-phase and Ar-Matrix SQM scaling factors for various DFT functionals with basis sets including polarization and diffuse functions

Csaba Fábri, Tamás Szidarovszky, G. Magyarfalvi, G. Tarczay

Research output: Contribution to journalArticle

42 Citations (Scopus)

Abstract

Scaling factors for Pulays 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.

Original languageEnglish
Pages (from-to)4640-4649
Number of pages10
JournalJournal of Physical Chemistry A
Volume115
Issue number18
DOIs
Publication statusPublished - May 12 2011

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Discrete Fourier transforms
functionals
Gases
Polarization
vapor phases
scaling
Molecules
polarization
matrices
molecules
solidified gases
Argon
Chlorine
Vibrational spectra
Sulfur
chlorine
Hydrogen
estimating
sulfur
Atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Gas-phase and Ar-Matrix SQM scaling factors for various DFT functionals with basis sets including polarization and diffuse functions. / Fábri, Csaba; Szidarovszky, Tamás; Magyarfalvi, G.; Tarczay, G.

In: Journal of Physical Chemistry A, Vol. 115, No. 18, 12.05.2011, p. 4640-4649.

Research output: Contribution to journalArticle

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