<em>Static</em> vs <em>dynamic</em> DFT prediction of IR spectra of flexible molecules in the condensed phase: The (ClCF<sub>2</sub>CF(CF<sub>3</sub>)OCF<sub>2</sub>CH<sub>3</sub>) liquid as a test case - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-...] Année : 2017

Static vs dynamic DFT prediction of IR spectra of flexible molecules in the condensed phase: The (ClCF2CF(CF3)OCF2CH3) liquid as a test case

Résumé

First-principles molecular dynamics (FPMD) simulations in the framework of Density Functional Theory (DFT) are carried out for the prediction of the infrared spectrum of the fluorinated molecule ClCF2CF(CF3)OCF2CH3 in liquid and gas phase. This molecule is characterized by a flexible structure, allowing the co-existence of several stable conformers, that differ by values of the torsional angles. FPMD computed spectra are compared to the experimental ones, and to Boltzmann weighted IR spectra based on gas phase calculations.
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hal-02110167 , version 1 (25-04-2019)

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Daria Ruth Galimberti, Alberto Milani, Marie-Pierre Gaigeot, Stefano Radice, Claudio Tonelli, et al.. Static vs dynamic DFT prediction of IR spectra of flexible molecules in the condensed phase: The (ClCF2CF(CF3)OCF2CH3) liquid as a test case. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-..], 2017, 183, pp.195-203. ⟨10.1016/J.SAA.2017.04.013⟩. ⟨hal-02110167⟩
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