Critical analysis of the calculated frequency shifts of hydrogen-bonded complexes

The frequency shift of the proton donor in hydrogen bonded complexes is an important quantity which enables to discuss the nature of the hydrogen bond. Calculations of frequency shifts by quantum chemical methods are usually performed within the harmonic approximation and therefore the comparison wi...

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Veröffentlicht in:	The Journal of chemical physics 1999-10, Vol.111 (15), p.6671-6678
Hauptverfasser:	Silvi, B., Wieczorek, R., Latajka, Z., Alikhani, M. E., Dkhissi, A., Bouteiller, Y.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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