TY - JOUR

T1 - Car-Parrinello molecular dynamics study of a blue-shifted intermolecular weak hydrogen-bond system.

AU - Rodziewicz, P.

AU - Melikova, S.M.

AU - Rutkowski, K.S.

AU - Buda, F.

PY - 2005

Y1 - 2005

N2 - (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.

AB - (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.

M3 - Article

SP - 1719

EP - 1724

JO - Chemphyschem : a European journal of chemical physics and physical chemistry

JF - Chemphyschem : a European journal of chemical physics and physical chemistry

SN - 1439-4235

IS - 9

ER -