Title

Understanding Of Nuclear Quadrupole Interactions Of 35Cl, 79Br And 129I And Binding Energies Of Solid Halogens At First-Principles Level

Keywords

Hartree-Fock contribution; Nuclear quadrupole interactions; Van der Waals attraction

Abstract

This paper deals with the understanding at a first-principles level of the nuclear quadrupole interaction (NQI) parameters of solid chlorine, bromine and iodine as well as the intermolecular binding of these molecules in the solid. The electronic structure investigations that we have carried out to study these properties of the solid halogens are based on the Hartree-Fock Cluster approach using the Roothaan variational procedure with electron correlation effects included using many-body perturbation theory with the empty orbitals used in the perturbation theory investigations for the excited states. The results of our investigations provide good agreement with the measured NQI parameters primarily from the Hartree-Fock one electron wave-functions with many-body effects making minor contributions. The binding (dissociation) energies for the molecules with the solid state environment on the other hand arises from intermolecular many body effects identified as the Van der Waals attraction with one-electron Hartree-Fock contribution being repulsive in nature. © 2008 Springer Science+Business Media B.V.

Publication Date

4-1-2007

Publication Title

Hyperfine Interactions

Volume

176

Issue

1-3

Number of Pages

51-57

Document Type

Article; Proceedings Paper

Personal Identifier

scopus

DOI Link

https://doi.org/10.1007/s10751-008-9633-9

Socpus ID

52349098450 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/52349098450

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