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Monte Carlo simulations of liquid acetonitrile with a three-site model

✍ Scribed by Jorgensen, William L.; Briggs, James M.


Book ID
118125672
Publisher
Taylor and Francis Group
Year
1988
Tongue
English
Weight
636 KB
Volume
63
Category
Article
ISSN
0026-8976

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## Abstract A new six site flexible acetonitrile molecular model is developed. The AMBER force field was used for description of intramolecular parameters, the atomic charges were calculated from a high level __ab initio__ theory and finally the Lennard–Jones parameters were tuned to fit the experi