The quadrupole moment of the 3∕2+ nuclear ground state of Au197 from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state

2005 ◽  
Vol 122 (12) ◽  
pp. 124317 ◽  
Author(s):  
Peter Schwerdtfeger ◽  
Radovan Bast ◽  
Michael C. L. Gerry ◽  
Christoph R. Jacob ◽  
Martin Jansen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Electric Field ◽  
Electric Field Gradient ◽  
Small Molecules ◽  
Ground State ◽  
Density Functional ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Nuclear Ground State

DENSITY FUNCTIONAL THEORY STUDY OF BINDING ENERGIES, 7Li NUCLEAR MAGNETIC SHIELDING, AND ELECTRIC FIELD GRADIENT TENSORS ON THE SMALL CLUSTERS OF LinHm (m ≤ n ≤ 4)

2007 ◽  
Vol 06 (04) ◽  
pp. 959-973 ◽  
Author(s):  
MEHDI D. ESRAFILI ◽  
FATEMEH ELMI ◽  
NASSER L. HADIPOUR
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Density Functional ◽  
Three Dimensional ◽  
Lithium Hydride ◽  
Binding Energies ◽  
Magnetic Shielding ◽  
Functional Theory

The binding energies, geometries, 7 Li magnetic shielding, and electric field gradient tensors of hydrogenated lithium clusters, Li n H m (m ≤ n ≤ 4), were studied via density functional theory approach. We optimized the structures using B3LYP functional and 6-311++G (2d,2p) basis set. The calculated binding energies of lithium hydride clusters indicate that hydrogenation energy of Li n H m clusters decreases as the number of hydrogen atoms within the cluster increases. Our calculations also showed that for n = 4 clusters, the three-dimensional structure is more stable than the planar one. The study of the trends in the 7 Li magnetic shielding isotropy, σiso, and anisotropies, Δσ, values are explained in terms of the interplay between the electronic and geometrical effects. The variations in the 7 Li nuclear quadrupole coupling constants, χ, and their associated asymmetry parameters, ηQ, for different isomers of the lithium hydride clusters and the influence of hydrogenation on the EFG tensors are also discussed. For n = 4, we obtained a noticeable difference in the χ value from the planar to the three-dimensional structures. The atoms in molecules (AIM) analysis at the Li–H bond critical point reveals remarkably different topographical properties of the charge density and associated Laplacian fields for the planar and three-dimensional lithium hydride clusters.

scholarly journals 11B and 23Na solid-state NMR and density functional theory studies of electric field gradients at boron sites in ulexite

CrystEngComm ◽  
2013 ◽  
Vol 15 (43) ◽  
pp. 8739 ◽  
Author(s):  
Bing Zhou ◽  
Vladimir K. Michaelis ◽  
Scott Kroeker ◽  
John E. C. Wren ◽  
Yefeng Yao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Electric Field ◽  
Solid State Nmr ◽  
Density Functional ◽  
Electric Field Gradients ◽  
Functional Theory ◽  
Field Gradients
Sign in / Sign up

Export Citation Format

Share Document