The electronic structure and spectra of spin-triplet ground state bis(biuretato)cobalt(iii) coordination compounds

2006 ◽  
pp. 1784 ◽  
Author(s):  
Peter W. Thulstrup ◽  
Erik Larsen
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Coordination Compounds ◽  
Triplet Ground State ◽  
Spin Triplet

On the electronic structure of N2H2. A possible triplet ground state in diazines

1973 ◽  
Vol 31 (3) ◽  
pp. 269-274 ◽  
Author(s):  
G. Wagni�re
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Triplet Ground State

scholarly journals Spin triplet ground-state in the copper hexamer compounds A2Cu3O(SO4)3(A=Na,K)

2018 ◽  
Vol 98 (18) ◽  
Author(s):  
A. Furrer ◽  
A. Podlesnyak ◽  
E. Pomjakushina ◽  
V. Pomjakushin
Keyword(s):  
Ground State ◽  
Triplet Ground State ◽  
Spin Triplet

Be2B6 and Be2B7+: two double aromatic inverse sandwich complexes with spin-triplet ground state

2019 ◽  
Vol 43 (40) ◽  
pp. 15979-15982 ◽  
Author(s):  
Ying-Jin Wang ◽  
Chang-Qing Miao ◽  
Jing-Jing Xie ◽  
Ya-Ru Wei ◽  
Guang-Ming Ren
Keyword(s):  
Ground State ◽  
Sandwich Structures ◽  
Sandwich Complexes ◽  
Triplet Ground State ◽  
Spin Triplet ◽  
Ring Motif

Be2B6 and Be2B7+ clusters adopt interesting inverse sandwich structures with double σ/π aromaticity, and the former possesses the smallest monocyclic boron ring motif.

A seven-co-ordinate dioxygen adduct of iron(II) with spin-triplet ground state

1976 ◽  
pp. 225 ◽  
Author(s):  
Vickie McKee ◽  
S. Martin Nelson ◽  
Jane Nelson
Keyword(s):  
Ground State ◽  
Triplet Ground State ◽  
Spin Triplet

scholarly journals Notizen: Low-temperature Heat Capacity and Paramagnetic Susceptibility Measurements on some Tetragonal Nickel(II) Compounds

1972 ◽  
Vol 27 (10) ◽  
pp. 1532-1534 ◽  
Author(s):  
F. W. Klaaijsen ◽  
J . Reedijk
Keyword(s):  
Heat Capacity ◽  
Ground State ◽  
Paramagnetic Susceptibility ◽  
Zero Field ◽  
Spin Hamiltonian ◽  
Triplet Ground State ◽  
Temperature Heat ◽  
Spin Triplet ◽  
Low Temperature Heat Capacity ◽  
Heat Capacity Measurements

Abstract Zero-field splittings have been determined for the spin triplet ground state of Ni(II) in Ni (pyrazole) 4Cl2 and Ni(pyrazole) 4Br2, by means of heat capacity measurements in the 1-80 K region and by paramagnetic susceptibility measurements in the 2-80 K region. The results of both measurements can be fitted with theory using the spin Hamiltonian H=gßHS+D[Sz2-S(S+1)/3]+E(Sx2-Sy2) with the parameter D equal to 7.2 cm-1 for the chloride and 5.4 cm-1 for the bromide. The value of E appeared to be close to zero for both compounds, indicating nearly axial symmetry. The anisotropic g-values (calculated from the susceptibility) are g⊥ = 2.21 ± 0.03 and g||= 2.14 for the chloride and g⊥ =2.20, g|| =2.12 for the bromide.

scholarly journals Electronic Structure Study of Divanadium Complexes with Rigid Covalent Coordination: Potential Molecular Qubits with Slow Spin Relaxation

2021 ◽  
Author(s):  
Stephen Sproules
Keyword(s):  
Electronic Structure ◽  
Spin Relaxation ◽  
Ground State ◽  
Electronic Structures ◽  
Structure Study ◽  
Ligand Shell

The electronic structures of homovalent [V2(μ-S2)2(R2dtc)4] (R = Et, iBu) and mixed-valent [V2(μ-S2)2(R2dtc)4]+ are reported here. The soft-donor, eight-coordinate ligand shell combined with the fully delocalised ground state provides a...

Magnetic Ground State and Electronic Structure Calculations of PbMnO3 Using DFT

2014 ◽  
Vol 895 ◽  
pp. 420-423 ◽  
Author(s):  
Sathya Sheela Subramanian ◽  
Baskaran Natesan
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Fermi Level ◽  
Ground State ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Magnetic Ground State ◽  
Electronic Band ◽  
Structure Calculations ◽  
Centrosymmetric Structure

Structural optimization, magnetic ground state and electronic structure calculations of tetragonal PbMnO3have been carried out using local density approximation (LDA) implementations of density functional theory (DFT). Structural optimizations were done on tetragonal P4mm (non-centrosymmetric) and P4/mmm (centrosymmetric) structures using experimental lattice parameters and our results indicate that P4mm is more stable than P4/mmm. In order to determine the stable magnetic ground state of PbMnO3, total energies for different magnetic configurations such as nonmagnetic (NM), ferromagnetic (FM) and antiferromagnetic (AFM) were computed for both P4mm and P4/mmm structures. The total energy results reveal that the FM non-centrosymmetric structure is found to be the most stable magnetic ground state. The electronic band structure, density of states (DOS) and the electron localization function (ELF) were calculated for the stable FM structure. ELF revealed the distorted non-centrosymmetric structure. The band structure and DOS for the majority spins of FM PbMnO3showed no band gap at the Fermi level. However, a gap opens up at the Fermi level in minority spin channel suggesting that it could be a half-metal and a potential spintronic candidate.

scholarly journals Ground-State Electronic Structure of Vanadium(III) Trisoxalate in Hydrated Compounds

2009 ◽  
Vol 48 (16) ◽  
pp. 7750-7764 ◽  
Author(s):  
Kevin R. Kittilstved ◽  
Lilit Aboshyan Sorgho ◽  
Nahid Amstutz ◽  
Philip L.W. Tregenna-Piggott ◽  
Andreas Hauser
Keyword(s):  
Electronic Structure ◽  
Ground State
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