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Graphite: A molecular mechanics treatment
Author(s) -
Sprague Joseph T.,
Allinger Norman L.
Publication year - 1980
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540010306
Subject(s) - molecular mechanics , graphite , force field (fiction) , limiting , hydrocarbon , field (mathematics) , computational chemistry , statistical mechanics , materials science , thermodynamics , molecular dynamics , chemical physics , chemistry , physics , quantum mechanics , mathematics , organic chemistry , composite material , engineering , mechanical engineering , pure mathematics
Graphite is the limiting case of an infinite aromatic hydrocarbon, and as such is an important benchmark in force‐field calculations. Using experimentally determined physical properties for graphite, a force‐field parameter set was developed for molecular mechanics calculations with unsaturated hydrocarbons and is described and discussed.