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Molecular dynamics simulation of the free surface of liquid formamide
Author(s) -
Oberbrodhage J.,
Morgner H.,
Tapia O.,
Siegbahn H. O. G.
Publication year - 1997
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/(sici)1097-461x(1997)63:6<1123::aid-qua5>3.0.co;2-z
Subject(s) - formamide , molecular dynamics , degrees of freedom (physics and chemistry) , molecule , chemistry , chemical physics , component (thermodynamics) , surface (topology) , computational chemistry , physics , thermodynamics , organic chemistry , geometry , mathematics
Molecular dynamics simulations of liquid formamide(HCONH 2 ) were carried out using the GROMOS software. Theformamide molecule is represented by all of its atoms with all internaldegrees of freedom. In contrast to other simulations dealing with bulkproperties, this study focuses on the interface liquid–vacuum for thefirst time. We show that the molecular plane is tilted out of the surface,exposing the HCO group to the vacuum. © 1997 John Wiley &Sons, Inc. Int J Quant Chem 63 : 1123–1131, 1997