Vibrational anharmonic calculations in solution: Performance of various DFT approaches | Zendy

Begue Didier | Zendy; Pouchan Claude | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

Vibrational anharmonic calculations in solution: Performance of various DFT approaches

Author(s) -

Begue Didier,

Pouchan Claude

Publication year - 2007

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.20693

Subject(s) - anharmonicity , basis set , ab initio , quartic function , density functional theory , computational chemistry , force field (fiction) , acetonitrile , basis (linear algebra) , adiabatic process , chemistry , hybrid functional , thermodynamics , physics , quantum mechanics , mathematics , geometry , chromatography , pure mathematics

We report anharmonic spectra calculated for formaldehyde in acetonitrile solution using the quartic force field obtained for various DFT/solvent coupled models. A statistical study has been carried out for each mode by using several classes of DFT functionals and comparing them to the reference ab‐initio CCSD(T)/cc‐pVQZ calculations. Results lead to the recommended use of hybrid functionals associated with the 6‐31+G** basis set and the Polarized Continuum model (PCM) to predict the expected shifts relative to the gas phase. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research