Calculation of the electronic structure of molecules with the two-electron orbital method

1967 ◽  
Vol 7 (1) ◽  
pp. 70-77
Author(s):  
I. Ts. Lyast
Keyword(s):  
Electronic Structure ◽  
Orbital Method ◽  
Structure Of Molecules ◽  
Electron Orbital

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
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