Force field calculation for inplane vibrations of ethylene using CNDO/Force method

Abstract

CNDO/Force method is used to evaluate redundancy-free internal valence force field (RFIVFF) for inplane vibrations of ethylene. The bending force constants, the stretch-band and bend-bend interaction force constants are predicted reasonably well in magnitude and sign by this method; whereas stretching force constants and stretch-stretch interactions are overestimated. Initial force field is set up by transferring stretching force constants from structurally-related molecules and including the rest of the force constants fromcndo force field. The field so constructed is subjected to refinement by the least square method. A total of 64 vibrational frequencies of C₂H₄, C₂D₄, C₂H₂D₂ and their ¹³C isotopic modifications are used to determine force field containing 15 parameters. The final force field is found to be reasonable on the basis of frequency fits, potential energy distribution and band assignments.