Electronic structure of saturated hydrocarbons in the semiempirical equivalent orbital method

1974 ◽  
Vol 33 (4) ◽  
pp. 323-328 ◽  
Author(s):  
P. N. Dyachkov ◽  
A. A. Levin
Keyword(s):  
Electronic Structure ◽  
Orbital Method ◽  
Saturated Hydrocarbons

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.

The electronic structure of polymers by the FSGO (Floating Spherical Gaussian Orbital) method

1980 ◽  
Vol 57 (1) ◽  
pp. 43-51 ◽  
Author(s):  
David R. Armstrong ◽  
John Jamieson ◽  
Peter G. Perkins
Keyword(s):  
Electronic Structure ◽  
Orbital Method ◽  
Gaussian Orbital

TRANSFORMATION OF THE ELECTRONIC STRUCTURE OF Cu INTO Cu2O IN THE ADSORPTION OF OXYGEN

1999 ◽  
Vol 06 (03n04) ◽  
pp. 383-388 ◽  
Author(s):  
V. P. BELASH ◽  
I. N. KLIMOVA ◽  
V. I. KORMILETS ◽  
V. YU. TRUBITSIN ◽  
L. D. FINKELSTEIN
Keyword(s):  
Electronic Structure ◽  
Photoelectron Spectroscopy ◽  
Surface Oxidation ◽  
Oxygen Adsorption ◽  
Copper Surface ◽  
Photoelectron Spectra ◽  
Orbital Method ◽  
Full Potential ◽  
Wide Range ◽  
Pure Cu

Systematic photoelectron-spectroscopy studies of the oxygen adsorption on a polycrystalline copper in a wide range of oxygen exposures allowed us to trace the step-by-step transformation of the electronic structure of pure Cu into the electronic structure of Cu 2 O . With the use of the density-of-states calculations implemented by the full-potential linear muffin-tin-orbital method, the interpretation of a number of features in the photoelectron spectra and their behavior with the increase of oxygen exposure was carried out. It was also shown that copper-surface oxidation proceeds in three main steps.

Self-consistent local-orbital method for calculating surface electronic structure: Application to Cu (100)

1980 ◽  
Vol 21 (6) ◽  
pp. 2201-2221 ◽  
Author(s):  
John R. Smith ◽  
Jack G. Gay ◽  
Frank J. Arlinghaus
Keyword(s):  
Electronic Structure ◽  
Orbital Method ◽  
Surface Electronic Structure ◽  
Self Consistent
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