Intermolecular Coupling of Vibrations in Molecular Crystals. III. Intermolecular Potential and Crystal Structure of Ethylene

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Abstract
Intermolecular force constants and vibrational frequency splittings are calculated for ethylene and deuteroethylene on the assumption of certain types of intermolecular potentials. The results of a calculation based on intermolecular hydrogen repulsions as the mechanism of vibrational coupling are in reasonable agreement with the observed band splittings. To a limited extent electrostatic (dipole) interactions are of importance. In the calculations detailed consideration of the as yet uncertain crystal structure were necessary, and the results lend support to the P21/n space group for ethylene at 65°K. The hydrogen repulsion parameter obtained from analysis of the data was found to be consistent with a theoretically obtained result and with values obtained from independent experimental studies. A certain amount of information about the variation of repulsive potential with distance is now available from crystal studies.

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