Ground-state geometry of the (.eta.6-benzene)vanadium and (.eta.6-benzene)vanadium(1+) half-sandwich complexes by local-spin-density linear combination of atomic orbitals techniques

1989 ◽  
Vol 93 (8) ◽  
pp. 2997-2999 ◽  
Author(s):  
Saba M. Mattar ◽  
William Hamilton
Keyword(s):  
Linear Combination ◽  
Spin Density ◽  
Ground State ◽  
Sandwich Complexes ◽  
Atomic Orbitals ◽  
Local Spin ◽  
Half Sandwich ◽  
Ground State Geometry ◽  
Density Linear

SIC-LSD study of δ-Pu and PuO2±x

2003 ◽  
Vol 802 ◽  
Author(s):  
L. Petit ◽  
A. Svane ◽  
Z. Szotek ◽  
W. M. Temmerman
Keyword(s):  
Spin Density ◽  
Ground State ◽  
Electronic Structures ◽  
The Self ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
Ground State Configuration ◽  
Local Spin ◽  
Δ Phase ◽  
State Configuration

ABSTRACTThe electronic structures of actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the 5f electron manifold is considered to consist of both localized and delo-calized states, and by varying their relative proportions the energetically most favourable (ground state) configuration can be established. Specifically, we discuss elemental Pu in its δ-phase, and the effects of adding O to PuO2.

scholarly journals Chemical bond and entanglement of electrons in the hydrogen molecule

2014 ◽  
Vol 12 (05) ◽  
pp. 1450028
Author(s):  
Nikos Iliopoulos ◽  
Andreas F. Terzis
Keyword(s):  
Linear Combination ◽  
Chemical Bond ◽  
Configuration Interaction ◽  
Ground State ◽  
Hydrogen Molecule ◽  
Molecular System ◽  
Quantum Correlations ◽  
Atomic Orbitals ◽  
Analytic Expression ◽  
Electronic Wavefunction

We theoretically investigate the quantum correlations (in terms of concurrence of indistinguishable electrons) in a prototype molecular system (hydrogen molecule). With the assistance of the standard approximations of the linear combination of atomic orbitals and the configuration interaction methods we describe the electronic wavefunction of the ground state of the H 2 molecule. Moreover, we managed to find a rather simple analytic expression for the concurrence (the most used measure of quantum entanglement) of the two electrons when the molecule is in its lowest energy. We have found that concurrence does not really show any relation to the construction of the chemical bond.

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