TY - JOUR
T1 - Delft molecular mechanics
T2 - A new approach to hydrocarbon force fields. Inclusion of a geometry-dependent charge calculation
AU - Van Duin, Adri
AU - Baas, Jan M.A.
AU - Van De Graaf, Bastiaan
PY - 1994/12/1
Y1 - 1994/12/1
N2 - 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.
AB - 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.
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U2 - 10.1039/FT9949002881
DO - 10.1039/FT9949002881
M3 - Article
AN - SCOPUS:37049070447
SN - 0956-5000
VL - 90
SP - 2881
EP - 2895
JO - Journal of the Chemical Society, Faraday Transactions
JF - Journal of the Chemical Society, Faraday Transactions
IS - 19
ER -