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An empirical force field. II. Crystalline alkanes
Author(s) -
Dillen Jan L. M.
Publication year - 1995
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.540160509
Subject(s) - sublimation (psychology) , force field (fiction) , thermodynamics , enthalpy , lattice vibration , heat capacity , chemistry , enthalpy of sublimation , computational chemistry , materials science , condensed matter physics , physics , quantum mechanics , psychology , phonon , psychotherapist
The EFF'93 force field is used to study crystalline alkanes. In addition to detailed molecular geometries, the sublimation enthalpy, heat capacity, and lattice vibrations for a number of saturated hydrocarbons are reported and compared with experiment. © 1995 by John Wiley & Sons, Inc.