Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
102 (1995), S. 8281-8282
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A molecular dynamics simulation of liquid nitromethane has been carried out, in which a density functional (DF) procedure was used to compute the properties needed to establish the intermolecular force field. The latter was subsequently updated by further DF calculations. The first and second shells of neighbors are found to be at radii of about 6 A(ring) and 11 A(ring) from a given nitromethane molecule. OH partial pair correlation functions are determined, and indicate the presence of C–H...O hydrogen bonding. © 1995 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.468960
Permalink
Library |
Location |
Call Number |
Volume/Issue/Year |
Availability |