scholarly journals Exploring a near-Hartree–Fock–Kohn–Sham approach to study electronic properties of azobenzene in interaction with gold: From clusters to the Au(111) surface

2020 ◽  
Vol 153 (21) ◽  
pp. 214701
Author(s):  
Gabriel F. Martins ◽  
Bernardo de P. Cardoso ◽  
Nuno Galamba ◽  
Benedito J. C. Cabral
Keyword(s):  
Electronic Properties ◽  
Hartree Fock

Periodic Hartree−Fock Characterization of the Structure and Electronic Properties of Zeolite NaCaA

1997 ◽  
Vol 101 (4) ◽  
pp. 590-595 ◽  
Author(s):  
Julia C. White ◽  
John B. Nicholas ◽  
Anthony C. Hess
Keyword(s):  
Electronic Properties ◽  
Hartree Fock

scholarly journals Computational Study of some Double Headed Acyclo-C-Nucleosides

2015 ◽  
Vol 61 ◽  
pp. 1-11
Author(s):  
Sarah Amara ◽  
Noureddine Tchouar ◽  
Salah Belaidi
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Computational Study ◽  
Experimental Studies ◽  
Functional Theory ◽  
Hartree Fock ◽  
Structural And Electronic Properties ◽  
Semi Empirical

In the present paper we have a focus in a study of theoretical characterization of three double headed acyclo-C-nucleosides, which are a recent target of experimental studies. The structural and electronic properties of double headed acyclo-C-nucleosides, 1,4-bis (3-mercapto-1H-1,2,4-triazol-5-yl) butane-1,2,3,4-tetrol, 1,4-bis (4-amino-5-mercapto-4H-1,2,4-triazol-3-yl) butane-1,2,3,4-tetrol and 5,5'-(1,2,3,4-tetrahydroxybutane-1,4-diyl) bis (1,3,4-oxadiazole-2(3H)-thione), have been investigated theoretically by performing semi-empirical molecular orbital, ab initio Hartree-Fock (HF) and Density Functional Theory (DFT) calculations. Geometries of the three molecules are optimized at the level of Austin Model 1 (AM1). The electronic properties and relative energies of the molecules have been calculated by HF and DFT in the ground state.

scholarly journals RHF and DFT Study of the Molecular and Electronic Properties of (SiO2)n and (GeO2)n Nanoclusters

2018 ◽  
Vol 12 (9) ◽  
pp. 108 ◽  
Author(s):  
Chifu E. Ndikilar ◽  
L. S. Taura ◽  
G. W. Ejuh ◽  
A. Muhammad
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Research Work ◽  
Molecular Size ◽  
Germanium Dioxide ◽  
Molecular Structures ◽  
Plane Symmetric ◽  
Hartree Fock ◽  
Advantages And Disadvantages ◽  
Silicon And Germanium

The study of nanoclusters has attracted a lot of scientific research over the years. This class of materials are important because they bridge the gap between bulk materials and molecular structures. Silicon and Germanium oxides have many applications in semiconductor technology and nanotechnology. In this research work, molecular and electronic properties of Silicon and Germanium dioxide nanoclusters are studied. The results obtained reveal the comparative advantages and disadvantages of using any of the two oxides for particular applications. Restricted Hartree Fock and Density Functional Theory computations of the molecular and electronic properties of (SiO2)n and (GeO2)n nanoclusters (n = 1,..,6) are studied. Silicon dioxide clusters are found to have higher thermal energies and lower average bond lengths and are thus more stable than Germanium dioxide clusters. At n = 1, both nanoclusters are non-polar, but gradually become more polar with increase in n. The average polarizability, molecular hyperpolarizability and total thermal energies of the nanoclusters increases with increase in molecular size. Computed values of the electron affinities for (SiO2)n clusters agree with experimental results. Some of the most intense Infra Red vibrational motions observed in both molecules are anti-symmetric stretching of Si=O/Ge-O and chain in plane, symmetric stretching of the Si=O/Ge-O bonds and chain in plane and symmetric twisting/breathing of the chain(s) in plane. The two nanoclusters are also Raman active at some frequencies.

Ab initio Hartree-Fock study of solid beryllium oxide: structure and electronic properties

1992 ◽  
Vol 164 (3) ◽  
pp. 383-394 ◽  
Author(s):  
Albert Lichanot ◽  
Max Chaillet ◽  
Christiane Larrieu ◽  
Roberto Dovesi ◽  
Cesare Pisani
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Beryllium Oxide ◽  
Oxide Structure ◽  
Hartree Fock
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