A modification to the COSMIC parameterisation using ab initio constrained potential functions.
The H..H non-bonded potential employed in the current COSMIC force field has been contrasted with H..H potentials used in a number of other force fields. Initial conversion of the variety of functions to a Morse format, achieved using a simple graphical fitting procedure, allowed a direct comparison to be made, showing the COSMIC potential to differ considerably from the other potentials. This difference was reflected in the failure of COSMIC to reproduce ab initio and experimental energies for molecules with significant H..H interactions, with particular reference to the energy curves of benzophenone and diphenyl ether. Considerable improvement in these energies is produced by the use of a Morse function originally based on the H..H potential used in MM3.
Abraham
R J
RJ
School of Chemistry, University of Liverpool, U.K.
Haworth
I S
IS
D000465:Algorithms; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D012984:Software