Understanding of nuclear quadrupole interactions of (35)Cl, (79)Br and (129)I and binding energies of solid halogens at first-principles level
Abbreviated Journal Title
Hyperfine Interact.
Keywords
nuclear quadrupole interactions; Van der Waals attraction; Hartree-Fock; contribution; MOMENTS; Physics, Atomic, Molecular & Chemical; Physics, Condensed Matter; Physics, Nuclear
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.
Journal Title
Hyperfine Interactions
Volume
176
Issue/Number
1-3
Publication Date
1-1-2007
Document Type
Article; Proceedings Paper
Language
English
First Page
51
Last Page
57
WOS Identifier
ISSN
0304-3843
Recommended Citation
"Understanding of nuclear quadrupole interactions of (35)Cl, (79)Br and (129)I and binding energies of solid halogens at first-principles level" (2007). Faculty Bibliography 2000s. 6840.
https://stars.library.ucf.edu/facultybib2000/6840
Comments
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