IR Spectra of Phosphate Ions in Aqueous Solution:  Predictions of a DFT/MM Approach Compared with Observations

Due to the progress of density functional theory (DFT) accurate computations of vibrational spectra of isolated molecules have become a standard task in computational chemistry. This is not yet the case for solution spectra. To contribute to the exploration of corresponding computational procedures,...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2004-07, Vol.108 (29), p.6186-6194
Hauptverfasser:	Klähn, Marco, Mathias, Gerald, Kötting, Carsten, Nonella, Marco, Schlitter, Jürgen, Gerwert, Klaus, Tavan, Paul
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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