{sup 63}Cu and {sup 197}Au nuclear quadrupole moments from four-component relativistic density-functional calculations using correct long-range exchange

Journal Article · Sat Sep 15 00:00:00 EDT 2007 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.76.034502· OSTI ID:21020613

Thierfelder, Christian; Schwerdtfeger, Peter; Saue, Trond ^[1]

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1. Centre of Theoretical Chemistry and Physics, Institute of Fundamental Sciences, Massey University (Auckland Campus), Private Bag 102904, North Shore MSC, Auckland (New Zealand)

The electric field gradient in late transition metal compounds is incorrectly determined by most density functionals. We show that the coupling of short-range density functional based with long-range wave function based methods using a reparametrization of the Coulomb-attenuated Becke three-parameter Lee-Yang-Parr approximation gives reliable results for the electric field gradients of copper and gold for a series of compounds. This results in nuclear quadrupole moments of -0.208 b for {sup 63}Cu and +0.526 b for {sup 197}Au in good agreement with experimental values of -0.220(15) and +0.547(16)b, respectively.

• OSTI ID: 21020613
• Journal Information: Physical Review. A, Vol. 76, Issue 3; Other Information: DOI: 10.1103/PhysRevA.76.034502; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

73 NUCLEAR PHYSICS AND RADIATION PHYSICS
APPROXIMATIONS
COPPER 63
COPPER COMPOUNDS
CORRECTIONS
COUPLING
DENSITY
DENSITY FUNCTIONAL METHOD
ELECTRIC FIELDS
FUNCTIONALS
GOLD 197
HALIDES
QUADRUPOLE MOMENTS
RELATIVISTIC RANGE
SILVER COMPOUNDS
TRANSITION ELEMENTS
WAVE FUNCTIONS