Document Detail

Communication: On the isotope anomaly of nuclear quadrupole coupling in molecules.
MedLine Citation:
PMID:  23039577     Owner:  NLM     Status:  In-Data-Review    
The dependence of the nuclear quadrupole coupling constants (NQCC) on the interaction between electrons and a nucleus of finite size is theoretically analyzed. A deviation of the ratio of the NQCCs obtained from two different isotopomers of a molecule from the ratio of the corresponding bare nuclear electric quadrupole moments, known as quadrupole anomaly, is interpreted in terms of the logarithmic derivatives of the electric field gradient at the nuclear site with respect to the nuclear charge radius. Quantum chemical calculations based on a Dirac-exact relativistic methodology suggest that the effect of the changing size of the Au nucleus in different isotopomers can be observed for Au-containing molecules, for which the predicted quadrupole anomaly reaches values of the order of 0.1%. This is experimentally detectable and provides an insight into the charge distribution of non-spherical nuclei.
Michael Filatov; Wenli Zou; Dieter Cremer
Related Documents :
25396387 - Density of states in a two-dimensional chiral metal with vacancies.
23003027 - Observation of reactor electron antineutrinos disappearance in the reno experiment.
25369117 - Bifunctional photoacids: remote protonation affecting chemical reactivity.
25483257 - A crystallographically characterized salt of self-generated n-protonated tetraethylurea.
18583607 - Very-high-energy gamma rays from a distant quasar: how transparent is the universe?
16196767 - Creation dynamics of bound states in supercritical fields.
Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  137     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-08     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  131102     Citation Subset:  IM    
Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstr. 4, D-53115 Bonn, Germany.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

Previous Document:  Communication: Explicitly correlated four-component relativistic second-order Mo?ller-Plesset pertur...
Next Document:  Communication: Restoring full size extensivity in internally contracted multireference coupled clust...