scholarly journals On the multi-reference nature of plutonium oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2

2017 ◽  
Vol 19 (6) ◽  
pp. 4317-4329 ◽  
Author(s):  
Katharina Boguslawski ◽  
Florent Réal ◽  
Paweł Tecmer ◽  
Corinne Duperrouzel ◽  
André Severo Pereira Gomes ◽  
...  
Keyword(s):  
Orbital Correlation

Orbital correlation diagrams for plutonium oxides containing oxo- and hydroxo-ligands.

scholarly journals Orbital Correlation Effects in Transition Metal Microclusters

1999 ◽  
Vol 40 (11) ◽  
pp. 1237-1243 ◽  
Author(s):  
Lei Zhou ◽  
Jian-Tao Wang ◽  
Dingsheng Wang ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Transition Metal ◽  
Correlation Effects ◽  
Orbital Correlation

Decomposition Mechanism of 1,2-Dioxetane

1974 ◽  
Vol 52 (23) ◽  
pp. 3837-3843 ◽  
Author(s):  
Gene Barnett
Keyword(s):  
Thermal Decomposition ◽  
Molecular Orbital ◽  
Equilibrium Structure ◽  
Decomposition Mechanism ◽  
Correlation Diagram ◽  
Molecular Orbital Calculations ◽  
Temperature Dependent ◽  
Planar Configuration ◽  
Orbital Correlation

An orbital correlation diagram was constructed for the thermal decomposition of 1,2-dioxetane into products that allow chemiluminescence. A decomposition mechanism is proposed that gives a temperature dependent rupture of the OO bond, thus allowing ring twisting which is followed by the rupture of the CC bond. This mechanism is consistent with results of the thermochemical analysis for this type of reaction. The equilibrium structure of 1,2-dioxetane was determined from the molecular orbital calculations and gave a planar configuration for the COOC ring.

scholarly journals Dynamical spin–orbital correlation in the frustrated magnet Ba3CuSb2O9

2013 ◽  
Vol 4 (1) ◽  
Author(s):  
Yuki Ishiguro ◽  
Kenta Kimura ◽  
Satoru Nakatsuji ◽  
Satoshi Tsutsui ◽  
Alfred Q. R. Baron ◽  
...  
Keyword(s):  
Spin Orbital ◽  
Dynamical Spin ◽  
Frustrated Magnet ◽  
Orbital Correlation

ORBITAL CORRELATIONS IN SPINLESS HUBBARD CHAIN

2008 ◽  
Vol 22 (16) ◽  
pp. 2589-2597
Author(s):  
C. SRINITIWARAWONG ◽  
P. PUNPET
Keyword(s):  
Hilbert Space ◽  
Wave Function ◽  
Ground State ◽  
Lattice Site ◽  
Group Method ◽  
Density Matrix Renormalization Group ◽  
Renormalization Group Method ◽  
Density Matrix Renormalization ◽  
Half Filling ◽  
Orbital Correlation

We have calculated the orbital correlation of the spinless two orbitals Hubbard chain in the limit of a very strong on-site Coulomb interaction and half-filling. The Hamiltonian is written in the form of pseudospin operators, and the Hilbert space is restricted to those states with only one electron per lattice site. The ground state wave function has been calculated using the density matrix renormalization group method. It has been found that the orbital correlations occur in the chain along the x-, y-, and z-axis and these are in antiferro-orbital states.

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