Electronic structure of LiNbO3: densities of states, optical anisotropy and spontaneous polarisation calculated from the Xα molecular orbital method

1986 ◽  
Vol 19 (16) ◽  
pp. 2907-2917 ◽  
Author(s):  
L Hafid ◽  
F M Michel-Calendini
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Optical Anisotropy ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Densities Of States ◽  
Spontaneous Polarisation

A semi-empirical molecular orbital scheme to study electron transfer in iron–sulphur proteins

2005 ◽  
Vol 33 (1) ◽  
pp. 20-21 ◽  
Author(s):  
M. Sundararajan ◽  
J.P. McNamara ◽  
M. Mohr ◽  
I.H. Hillier ◽  
H. Wang
Keyword(s):  
Electron Transfer ◽  
Electronic Structure ◽  
Molecular Orbital ◽  
Parametric Method ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Semi Empirical

We describe the use of the semi-empirical molecular orbital method PM3 (parametric method 3) to study the electronic structure of iron–sulphur proteins. We first develop appropriate parameters to describe models of the redox site of rubredoxins, followed by some preliminary calculations of multinuclear iron systems of relevance to hydrogenases.

Study of the electronic structure and reactivity of 4-hydroxyisoquinoline by the molecular orbital method

1972 ◽  
Vol 8 (2) ◽  
pp. 176-179 ◽  
Author(s):  
B. E. Zaitsev ◽  
N. A. Andronova ◽  
V. T. Grachev ◽  
V. P. Lezina ◽  
K. M. Dyumaev ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Molecular Orbital Method

The Electronic Structure of

1935 ◽  
Vol 31 (2) ◽  
pp. 244-259 ◽  
Author(s):  
C. A. Coulson
Keyword(s):  
Molecular Structure ◽  
Electronic Structure ◽  
Variational Methods ◽  
Molecular Orbital ◽  
Ground State ◽  
Orbital Method ◽  
Relative Importance ◽  
Molecular Orbital Method

The molecular-orbital method has been applied to a study of in its ground state and excited levels, and the relative importance of the perturbation and variational methods has been considered in some detail, as well as the effect of certain integrals which, in discussions of molecular structure, have often been neglected. It appears that the ion should exist in stable equilateral form with a nuclear distance about 0·85 Å., and that all excited levels are unstable.Reasons are given for supposing that the molecule H3 is linear and not triangular.

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