scholarly journals Mixed Valence and Spin States of the Two-Impurity System: New Hartree-Fock Ground States

1981 ◽  
Vol 65 (5) ◽  
pp. 1485-1492 ◽  
Author(s):  
H. Kaga
Keyword(s):  
Mixed Valence ◽  
Ground States ◽  
Spin States ◽  
Hartree Fock ◽  
Impurity System

MO-Theoretical Studies on a Model Complex for Deoxymyoglobin

1998 ◽  
Vol 53 (9) ◽  
pp. 755-765
Author(s):  
Christian Kollma ◽  
Sighart F. Fischer ◽  
Michael C. Böhm
Keyword(s):  
High Spin ◽  
Ground State ◽  
High Spin State ◽  
Open Shell ◽  
Spin States ◽  
Hartree Fock ◽  
Intermediate Spin ◽  
Model Complex ◽  
Out Of Plane ◽  
Overlap Method

AbstractThe origin of the displacement of the Fe atom in deoxymyoglobin with respect to the porphyrin plane in the high-spin state is examined by a qualitative molecular orbital (MO) analysis on the extended Hückel level. We find that attachment of a fifth ligand (imidazole in our model complex) to Fe(II)porphyrin favors the out-of-plane shift due to a strengthening of the bonding interaction between Fe and the nitrogen of the imidazole ligand. This results in a high-spin (5 = 2) ground state with Fe shifted out-of-plane for the five-coordinate complex instead of an intermediate spin ground state (5 = 1) with Fe lying in the plane for four-coordinate Fe(II)porphyrin. The relative energies of the different spin states as a function of the distance between Fe and the porphyrin plane are evaluated using an ROHF (restricted open shell Hartree-Fock) version of an INDO (intermediate neglect of differential overlap) method. We observe a level crossing between high-spin and intermediate spin states whereas the low-spin (5 = 0) state remains always higher in energy.

scholarly journals Hartree–Fock many-body perturbation theory for nuclear ground-states

2016 ◽  
Vol 756 ◽  
pp. 283-288 ◽  
Author(s):  
Alexander Tichai ◽  
Joachim Langhammer ◽  
Sven Binder ◽  
Robert Roth
Keyword(s):  
Perturbation Theory ◽  
Ground States ◽  
Many Body ◽  
Hartree Fock ◽  
Many Body Perturbation Theory

scholarly journals q-DEFORMATIONS OF QUANTUM SPIN CHAINS WITH EXACT VALENCE-BOND GROUND STATES

1994 ◽  
Vol 08 (25n26) ◽  
pp. 3645-3654 ◽  
Author(s):  
M.T. BATCHELOR ◽  
C.M. YUNG
Keyword(s):  
Condensed Matter ◽  
Valence Bond ◽  
Ground States ◽  
Quantum Spin ◽  
Total Spin ◽  
Spin Chains ◽  
The Other ◽  
Condensed Matter Physics ◽  
Spin States ◽  
Quantum Spin Chains

Quantum spin chains with exact valence-bond ground states are of great interest in condensed-matter physics. A class of such models was proposed by Affleck et al., each of which is su(2)-invariant and constructed as a sum of projectors onto definite total spin states at neighboring sites. We propose to use the machinery of the q-deformation of su(2) to obtain generalisations of such models, and work out explicitly the two simplest examples. In one case we recover the known anisotropic spin-1 VBS model while in the other we obtain a new anisotropic generalisation of the spin-½ Majumdar-Ghosh model.

scholarly journals Low-temperature studies on mixed-valence cytochrome oxidase by using magnetic circular dichroism

1976 ◽  
Vol 159 (3) ◽  
pp. 811-813 ◽  
Author(s):  
T Brittain ◽  
J Springall ◽  
C Greenwood ◽  
A J Thomson
Keyword(s):  
Circular Dichroism ◽  
Low Temperature ◽  
Cytochrome Oxidase ◽  
High Spin ◽  
Room Temperature ◽  
Magnetic Circular Dichroism ◽  
Mixed Valence ◽  
Spin States ◽  
High Spin States ◽  
Circular Dichroïsm

The spin states of the haem components of mixed-valence cytochrome oxidase were studied at room temperature and at temperature down to 20K by using magnetic circular dichroism. The room-temperature studies show the presence of a low-spin ferrous haem together with a low-spin ferric haem, which we attribute to heams a3 and a respectively. At temperatures below 100K it appears that the CO of the mixed-valence CO complex may be irreversibly photolysed, and that in this case haems a and a3 assume their high-spin states. Thus in this enzyme haem-haem interactions appear possible at temperatures below 100K.

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