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.

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 fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model

2016 ◽  
Vol 18 (32) ◽  
pp. 22047-22061 ◽  
Author(s):  
Yoshio Nishimoto ◽  
Dmitri G. Fedorov
Keyword(s):  
Molecular Structure ◽  
Molecular Orbital ◽  
Continuum Model ◽  
Density Functional ◽  
Tight Binding ◽  
Polarizable Continuum Model ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Polarizable Continuum ◽  
Structure Of Proteins

The electronic gap in proteins is analyzed in detail, and it is shown that FMO-DFTB/PCM is efficient and accurate in describing the molecular structure of proteins in solution.

H∕D isotope effect of methyl internal rotation for acetaldehyde in ground state as calculated from a multicomponent molecular orbital method

2008 ◽  
Vol 128 (18) ◽  
pp. 184309 ◽  
Author(s):  
Takayoshi Ishimoto ◽  
Yasuyuki Ishihara ◽  
Hiroyuki Teramae ◽  
Masaaki Baba ◽  
Umpei Nagashima
Keyword(s):  
Internal Rotation ◽  
Isotope Effect ◽  
Molecular Orbital ◽  
Ground State ◽  
Orbital Method ◽  
Molecular Orbital Method

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
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