scholarly journals Ab initiocorrelation calculations for the ground-state properties of group-12 metals Zn and Cd

2007 ◽  
Vol 76 (21) ◽  
Author(s):  
Nicola Gaston ◽  
Beate Paulus
Keyword(s):  
Ground State ◽  
Ground State Properties ◽  
Group 12 ◽  
Group 12 Metals

Ab initio investigation of ground-state properties of group-12 fluorides

2014 ◽  
Vol 114 (14) ◽  
pp. 943-951 ◽  
Author(s):  
Susan Torabi ◽  
Lukas Hammerschmidt ◽  
Elena Voloshina ◽  
Beate Paulus
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Ground State Properties ◽  
Group 12

scholarly journals Bonding in M(NHBMe)2 and M[Mn(CO)5]2 complexes (M=Zn, Cd, Hg; NHBMe=(HCNMe)2B): divalent group 12 metals with zero oxidation state

2021 ◽  
Vol 140 (6) ◽  
Author(s):  
Sudip Pan ◽  
Lili Zhao ◽  
Gernot Frenking
Keyword(s):  
Oxidation State ◽  
Ground State ◽  
Density Functional ◽  
Electronic Ground State ◽  
Electron Configuration ◽  
Acceptor Interaction ◽  
Bond Dissociation ◽  
Group 12 ◽  
Group 12 Metals ◽  
Electronic Ground

AbstractQuantum chemical studies using density functional theory were carried out on M(NHBMe)2 and M[Mn(CO)5]2 (M=Zn, Cd, Hg) complexes. The calculations suggest that M(NHBMe)2 and M[Mn(CO)5]2 have D2d and D4d symmetry, respectively, with a 1A1 electronic ground state. The bond dissociation energies of the ligands have the order of Zn > Cd > Hg. A thorough bonding analysis using charge and energy decomposition methods suggests that the title complexes are best represented as NHBMe⇆M0⇄NHBMe and Mn(CO)5⇆M0⇄Mn(CO)5 where the metal atom M in the electronic ground state with an ns2 electron configuration is bonded to the (NHBMe)2 and [Mn(CO)5]2 ligands through donor–acceptor interaction. These experimentally known complexes are the first examples of mononuclear complexes with divalent group 12 metals with zero oxidation state that are stable at ambient condition. These complexes represent the rare situation where the ligands act as a strong acceptor and the metal center acts as strong donor. The relativistic effect of Hg leads to a weaker electron donating strength of the 6s orbital, which explains the trend of the bond dissociation energy.

Ground-State Properties of Superfluid Fermi Gas in Fourier-Synthesized Optical Lattices

2014 ◽  
Vol 31 (3) ◽  
pp. 030301 ◽  
Author(s):  
Yan Chen ◽  
Ke-Zhi Zhang ◽  
Xiao-Liang Wang ◽  
Yong Chen
Keyword(s):  
Ground State ◽  
Optical Lattices ◽  
Fermi Gas ◽  
Superfluid Fermi Gas ◽  
Ground State Properties ◽  
Superfluid Fermi

TABLE OF GROUND STATE PROPERTIES OF NUCLEI IN THE RMF MODEL

2013 ◽  
Vol 28 (16) ◽  
pp. 1350068 ◽  
Author(s):  
TUNCAY BAYRAM ◽  
A. HAKAN YILMAZ
Keyword(s):  
Ground State ◽  
Mean Field ◽  
Properties Of Nuclei ◽  
Relativistic Mean Field ◽  
Ground State Properties ◽  
Pairing Correlations ◽  
Ground State Energies ◽  
Rmf Model

The ground state energies, sizes and deformations of 1897 even–even nuclei with 10≤Z ≤110 have been carried out by using the Relativistic Mean Field (RMF) model. In the present calculations, the nonlinear RMF force NL3* recent refitted version of the NL3 force has been used. The BCS (Bardeen–Cooper–Schrieffer) formalism with constant gap approximation has been taken into account for pairing correlations. The predictions of RMF model for the ground state properties of some nuclei have been discussed in detail.

Electronic, structural and ground state properties of 3d transition metal mononitrides: A first principles study

2013 ◽  
Author(s):  
R. Rajeswarapalanichamy ◽  
M. Santhosh ◽  
G. Sudha Priyanga ◽  
A. T. Asvini Meenaatci ◽  
S. Kanagaprabha
Keyword(s):  
Transition Metal ◽  
Ground State ◽  
First Principles ◽  
First Principles Study ◽  
Ground State Properties

VMC CALCULATIONS OF THE GROUND STATE PROPERTIES OF NUCLEAR MATTER

2005 ◽  
Vol 14 (02) ◽  
pp. 255-267 ◽  
Author(s):  
KAAN MANİSA ◽  
ÜLFET ATAV ◽  
RIZA OGUL
Keyword(s):  
Nuclear Matter ◽  
Ground State ◽  
Nucleon Nucleon ◽  
Neutron Matter ◽  
Potential Term ◽  
Ground State Properties ◽  
Dependent Potential ◽  
Variational Monte Carlo Method ◽  
Kinetic And Potential Energies ◽  
Good Agreement

A Variational Monte Carlo method (VMC) is described for the evaluation of the ground state properties of nuclear matter. Equilibrium properties of symmetric nuclear matter and neutron matter are calculated by the described VMC method. The Urbana ν14 potential is used for the nucleon–nucleon interactions in the calculations. Three- and more-body interactions are included as a density dependent potential term. Total, kinetic and potential energies per particle are obtained for nuclear and neutron matter. Pressure values of nuclear and neutron matter are also calculated at various densities. The binding energy of nuclear matter is found to be -16.06 MeV at a saturation density of 0.16 fm -3. The results obtained are in good agreement with those obtained by various authors with different potentials and techniques.

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