Ab initio calculations on first-row transition metal porphyrins Part 2. Ground state spin multiplicities, calculated ionisation potentials and electron affinities and their relation to catalytic activity

1996 ◽  
Vol 367 ◽  
pp. 15-24 ◽  
Author(s):  
R. Zwaans ◽  
J.H. van Lenthe ◽  
D.H.W. den Boer
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State ◽  
Electron Affinities ◽  
Ground State Spin ◽  
Metal Porphyrins ◽  
State Spin

Ab-Initio Calculations of the Electronic Structure and Properties of Titanium Carbosulfide

1995 ◽  
Vol 408 ◽  
Author(s):  
Bala Ramalingam ◽  
Michael E. McHenry ◽  
Warren M. Garrison ◽  
James M. MacLaren
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State ◽  
Manganese Sulfide ◽  
Structure And Properties ◽  
Host Matrix ◽  
Inclusion Phase ◽  
Equilibrium Lattice Constant ◽  
Volume Curve ◽  
Titanium Carbosulfide

AbstractTitanium carbosulfide (Ti2CS) is frequently found as an inclusion phase in Ti - containing steels. It is of considerable interest because, whenever present in preference to the more common manganese sulfide (MnS), it significantly improves the toughness (a very desirable property) of the steel. Currently, to the best of our knowledge, there is no data, either computational or experimental, regarding the structural properties of Ti2CS. This data is needed to understand the influence of the Ti2CS inclusions on the toughness of the host material.In this paper, our results from the ab-initio calculations, using the LKKR-ASA (Layer Korringa Kohn Rostoker method in the Atomic Spheres Approximation) on the equilibrium ground state properties of bulk Ti2CS are presented and discussed. In particular, attention is focused upon (a) the Energy – Atomic Volume curve generated to calculate the equilibrium lattice constant and the bulk modulus, and (b) the density of states calculations. The application of these results to the subsequent study of an interface involving the carbosulfide and the host matrix is also illustrated.

Shape coexistence inBr71and the question of the ground-state spin ofKr71

2005 ◽  
Vol 72 (2) ◽  
Author(s):  
S. M. Fischer ◽  
T. Anderson ◽  
P. Kerns ◽  
G. Mesoloras ◽  
D. Svelnys ◽  
...  
Keyword(s):  
Ground State ◽  
Shape Coexistence ◽  
Ground State Spin ◽  
State Spin

A Mn17Octahedron with a Giant Ground-State Spin: Occurrence in Discrete Form and as Multidimensional Coordination Polymers

2009 ◽  
Vol 48 (12) ◽  
pp. 5049-5051 ◽  
Author(s):  
Eleni E. Moushi ◽  
Theocharis C. Stamatatos ◽  
Wolfgang Wernsdorfer ◽  
Vassilios Nastopoulos ◽  
George Christou ◽  
...  
Keyword(s):  
Coordination Polymers ◽  
Ground State ◽  
Discrete Form ◽  
Ground State Spin ◽  
State Spin

scholarly journals On the Ground State Spin of Ti47and Mn55

1957 ◽  
Vol 18 (6) ◽  
pp. 661-662 ◽  
Author(s):  
Sadaaki Yanagawa
Keyword(s):  
Ground State ◽  
Ground State Spin ◽  
State Spin

scholarly journals The ground state spin of 180Ta is not 8+

1979 ◽  
Vol 40 (1) ◽  
pp. 1-3 ◽  
Author(s):  
E. Warde ◽  
R. Seltz ◽  
G. Costa ◽  
D. Magnac ◽  
C. Gerardin
Keyword(s):  
Ground State ◽  
Ground State Spin ◽  
State Spin
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