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Molecular dynamics simulation of liquid nitromethane shocked to 143 kbar
Author(s) -
Seminario Jorge M.,
Concha Monica C.,
Politzer Peter
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560867
Subject(s) - nitromethane , molecular dynamics , dynamics (music) , chemical physics , statistical physics , computational chemistry , chemistry , materials science , physics , thermodynamics , acoustics
A molecular dynamics simulation, using a force field established by density functional calculations, was used to investigate structural and vibrational frequency shifts that accompany a compression from 1 bar, 300 K to 143 kbar, 600 K. Under the latter conditions, most pairs of nitromethane molecules were found to be linked by two hydrogen bonds, instead of the one that was observed at 1 bar, 300 K. The computed shifts in the CN and NO, stretching frequencies were in good agreement with the experimental results. © 1995 John Wiley & Sons, Inc.