Molecular force field for chlorine trifluoride

Abstract

An attempt has been made to modify the UBFF for chlorine trifluoride by taking into account the presence of lone pairs of electrons, on the lines suggested by Pariseau, Wu, and Overend. It was found that the lone-pair-bond-pair interaction is less than the lone-pair-lone-pair interaction which is considerably lower than the stretching force constant for the lone pair of electrons. An approximate relation between the above interactions was obtained.