Molecular electronic structure of aluminium trihalide dimers and their quadrupole couplings by the SCF–MS molecular-orbital method

1988 ◽  
Vol 84 (10) ◽  
pp. 1707-1717 ◽  
Author(s):  
E. Mualla Berksoy ◽  
Michael A. Whitehead
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Molecular Electronic ◽  
Molecular Electronic Structure

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

scholarly journals An investigation of hybridization and the orbital models of molecular electronic structure for CH4, NH3, and H2O

2017 ◽  
Vol 95 (12) ◽  
pp. 1314-1322 ◽  
Author(s):  
C.E. Brion ◽  
Saul Wolfe ◽  
Zheng Shi ◽  
Glyn Cooper ◽  
Yenyou Jeff Zheng
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Density Functional ◽  
Probability Distributions ◽  
Experimental Measurements ◽  
Molecular Electronic ◽  
Total Electron ◽  
Electron Momentum ◽  
Hybrid Orbital ◽  
Molecular Electronic Structure

Observations of the physical behaviour (motions) of the valence (frontier) electrons in the iconic benchmark hydride molecules CH4, NH3, and H2O are used to provide a direct experimental evaluation of hybridization and of the localized and delocalized orbital models of molecular electronic structure, after more than 80 years since the initial proposals of these theoretical concepts. Our previously published experimental measurements of valence (frontier) electron momentum probability distributions, made by electron momentum spectroscopy (EMS), are compared with those calculated using the localized molecular orbital (LMO) model and a range of hybrid orbital models, as well as with the delocalized canonical molecular orbital (CMO) and density functional theory Kohn–Sham orbital (KSO) models. In all cases, the electron momentum probability distributions calculated with LMOs and localized hybrid orbital type models are inconsistent with the experimental observations. In contrast, those calculated with the delocalized CMOs and KSOs are in very good agreement with the experimental measurements. These findings are of importance in those research applications such as reactivity, drug and novel material design, and also in molecular electronics, where the shapes and orientations of particular valence (frontier) orbital electron density probability distributions (and not the total electron densities) are considered to be key determining factors. These findings and their implications are also of pedagogical significance in chemistry and molecular physics.

scholarly journals Моделирование электронной структуры композитного материала графен-поливинилиденфторид

2019 ◽  
Vol 61 (1) ◽  
pp. 194
Author(s):  
А.Г. Гасанов ◽  
А.А. Байрамов
Keyword(s):  
Electronic Structure ◽  
Composite Materials ◽  
Molecular Orbital ◽  
Polyvinylidene Fluoride ◽  
Theoretical Models ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Total Electron ◽  
The Military ◽  
Semiempirical Pm3 Method

AbstractTheoretical models of shockproof composite materials based on two-layer graphenes and multilayer polyvinylidene fluoride C_124H_40 + n (H–(C_2H_2F_2)_5–H) ( n = $$\overline {1,\;8} $$ ) are constructed. The electronic structure is studied using the semiempirical PM3 method that is one of version of the molecular orbital method. The orbital energies, ionization potentials, total electron energies, strength, and other properties of the considered material are calculated based on the theoretical models. The outlooks for application of these materials in the military field for manufacturing superstrong and lightweight flak jackets are considered.

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