First-Principles Study of Influence of Intermolecular Bonding on Nuclear Quadrupole Interaction in Solid Halogens

We have studied the intermolecular bonding between halogen molecules in solid fluorine, chlorine, bromine and iodine using Hartree-Fock Cluster procedure with the influence of correlation effects incorporated through the many-body perturbation theoretic technique. The convergence of our results with respect to the sizes of the basis sets used for the variational procedure employed and the number of molecules incorporated in the clusters has been studied. The effects of the molecular bonding on the nuclear quadrupole coupling constants and asymmetry parameters have been investigated. Our results will be presented and compared with earlier investigations by other procedures and experimental results.