(Figure Presented) Fluoroform-CO interactions in the liquid phase at 100 K were studied by Car-Parrinello molecular dynamics (CPMD) calculations. The authors confirmed that this system can be characterized as a blue-shifted weak-hydrogen-bond system; their simulations show a blue-shifted fundamental stretching frequency with decreased intensity and a contraction of the C-H bond. The picture shows a snapshot of the CPMD simulation of fluoroform in liquid carbon monoxide. © 2005 Wiley-VCH Verlag GmbH & Co. KGaA.
Язык оригиналаанглийский
Страницы (с-по)1719-1724
ЖурналChemphyschem : a European journal of chemical physics and physical chemistry
Номер выпуска9
СостояниеОпубликовано - 2005
Опубликовано для внешнего пользованияДа

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