A new hydrocarbon force field 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. Shankar, J. Am. Chem. SOC., 1986, 108, 4315). The use of this charge 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-' . Geometries, IR frequencies and conformational energies are also well reproduced.
~~ ~Force constants are given in kJ mol-' A-' rad-'. For valency angles containing two hydrogens no stretch-bend interaction was taken into account.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.