Assessment of DFT for Computing Sum Frequency Generation Spectra of an Epoxydiol and a Deuterated Isotopologue at Fused Silica/Vapor Interfaces

We assess the capabilities of eight popular density functional theory (DFT) functionals, in combination with several basis sets, as applied to calculations of vibrational sum frequency generation (SFG) spectra of the atmospherically relevant isoprene oxidation product trans-β-isoprene epoxydiol (IEP...

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Veröffentlicht in:	The journal of physical chemistry. B 2016-03, Vol.120 (8), p.1919-1927
Hauptverfasser:	Chase, Hilary M, Rudshteyn, Benjamin, Psciuk, Brian T, Upshur, Mary Alice, Strick, Benjamin F, Thomson, Regan J, Batista, Victor S, Geiger, Franz M
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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