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Molecular Dynamics Simulations of Liquid Nitromethane

✍ Scribed by Alper, Howard E.; Abu-Awwad, Fakhr; Politzer, Peter


Book ID
120382150
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
77 KB
Volume
103
Category
Article
ISSN
0022-3654

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A molecular dynamlcs simulation of CHCI 3 is reported using a 5 x 5 Lennard-Jones atom-atom potential with partial charges at each atomic site. Thermodynamic and spectral properties have been computed for direct comparison with a range of experimental measurements. In general the agreement is good,

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