Delft molecular mechanics: A new approach to hydrocarbon force fields. Inclusion of a geometry-dependent charge calculation

Adri Van Duin, Jan M.A. Baas, Bastiaan Van De Graaf

Research output: Contribution to journalArticle

149 Scopus citations

Abstract

A new hydrocarbon force fields for saturated and non-conjugated unsaturated hydrocarbons has been developed. The most important difference between this force field and existing ones is its ability to produce a realistic, geometry-dependent charge distribution, the charges being calculated by the geometry-dependent method of Mortier (W. J. Mortier, S. K. Ghosh and S. Shankear, J. Am. Chem. Soc., 1986, 108, 4315). The use of this charge the calculation means that polarization effects can be reproduced. Charge-charge interactions are used between all the atoms in the molecules. Results show that by using this method a good hydrocarbon force field can be constructed. Heats of formation for a hundred compounds are calculated with an average absolute difference from experimental values of 1.02 kJ mol-1. Geometries, IR Frequencies and conformational energies are also well reproduced.

Original languageEnglish (US)
Pages (from-to)2881-2895
Number of pages15
JournalJournal of the Chemical Society, Faraday Transactions
Volume90
Issue number19
DOIs
StatePublished - Dec 1 1994

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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