POTENTIAL-ENERGY MODELS FOR NON-BONDING AND BONDING INTERACTIONS IN SOLID CHLORINE

The observed crystal structure of chlorine at low temperature was used to derive optimized potential energy parameters. Seven potential energy models were tested. The types of energy considered were Buckingham (exp-6) nonbonded, dipolar, quadrupolar, and partial-bonded energy between molecules as represented by a Morse function. The best potential energy model included (exp-6), dipolar, and partial-bond energies. The effective dipole corresponded to point charges of ±0.09 e on the chlorine atoms. The partial-bond energy was about 1-2.7% of the molecular dissociation energy; the best model showed partial bonding which contributed 16% of the total lattice energy. © 1979, American Chemical Society. All rights reserved.