Car–Parrinello Molecular Dynamics Study of a Blue‐Shifted Intermolecular Weak‐Hydrogen‐Bond System | Zendy

Rodziewicz Pawel | Zendy; Melikova Sonia M. | Zendy; Rutkowski Konstantin S. | Zendy; Buda Francesco | Zendy

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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.

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