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Car–Parrinello Molecular Dynamics Study of a Blue‐Shifted Intermolecular Weak‐Hydrogen‐Bond System
Author(s) -
Rodziewicz Pawel,
Melikova Sonia M.,
Rutkowski Konstantin S.,
Buda Francesco
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400577
Subject(s) - hydrogen bond , molecular dynamics , intermolecular force , chemistry , carbon monoxide , gas phase , chemical physics , hydrogen , computational chemistry , molecule , organic chemistry , catalysis
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 CH bond. The picture shows a snapshot of the CPMD simulation of fluoroform in liquid carbon monoxide.