Cluster calculations of electronic structure of the compounds CuO and YBa2Cu3Ox (x=6.0, 6.5, 7.0 and 7.5) by the CNDO method

1992 ◽  
Vol 33 (3) ◽  
pp. 343-354
Author(s):  
A. N. Ermakov ◽  
N. A. Makrushin ◽  
E. A. Zharikova
Keyword(s):  
Electronic Structure ◽  
Cndo Method ◽  
Cluster Calculations

Electronic structure of DNA dimer units,d(AG) ·d, (CT),d(TG) ·d(CA), ·d(GT), andd(GA), in A and B conformations byDV-Xα cluster calculations

1994 ◽  
Vol 49 (6) ◽  
pp. 849-875 ◽  
Author(s):  
Takako Shinoda ◽  
Nobuyuki Shima ◽  
Masaru Tsukada
Keyword(s):  
Electronic Structure ◽  
Cluster Calculations

THE ADSORPTION AND BONDING OF H2S ON THE α-FeOOH(110) SURFACE

2007 ◽  
Vol 14 (02) ◽  
pp. 209-217 ◽  
Author(s):  
S. SIMONETTI ◽  
D. DAMIANI ◽  
A. JUAN ◽  
G. BRIZUELA
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Minimum Energy ◽  
Stable Configuration ◽  
Molecular Adsorption ◽  
Cluster Calculations

The electronic structure of H 2 S adsorbed on the goethite (110) surface has been studied by ASED-MO cluster calculations. We have studied both the perpendicular and the parallel H 2 S molecular adsorption on the FeOOH (110) surface. We have analyzed the adsorption configuration energies including rotation. The parallel species does not rotate during adsorption and corresponds to the most stable configuration. We have also studied the bonding contributions for the minimum energy configuration and the density of states plots.

Discrete Variational Xα Cluster Calculations of Electronic Structure for Uranium Compounds

1980 ◽  
Vol 48 (1) ◽  
pp. 327-328 ◽  
Author(s):  
Syoji Shiokawa ◽  
Hirohiko Adachi ◽  
Shosuke Imoto
Keyword(s):  
Electronic Structure ◽  
Uranium Compounds ◽  
Cluster Calculations

Crystal excitation: survey of many-electron Hartree-Fock calculations of self-trapped excitons in insulating crystals

1992 ◽  
Vol 341 (1661) ◽  
pp. 221-231 ◽  
Keyword(s):  
Electronic Structure ◽  
Alkali Halides ◽  
Oxide Materials ◽  
Theoretical Methods ◽  
Hartree Fock ◽  
Cluster Calculations ◽  
Quantum Cluster ◽  
Similarities And Differences

To model successfully the diversity of electronic structure exhibited by excitons in alkali halides and in oxide materials, it is necessary to use a variety or combination of theoretical methods. In this review we restrict our discussion to the results of embedded quantum cluster calculations. By considering the results of such studies, it is possible to recognize the general similarities and differences in detail between the various exciton models in these materials.

Discrete Variational Xα Cluster Calculations. II. Application to the Surface Electronic Structure of MgO

1978 ◽  
Vol 45 (4) ◽  
pp. 1333-1340 ◽  
Author(s):  
Chikatoshi Satoko ◽  
Masaru Tsukada ◽  
Hirohiko Adachi
Keyword(s):  
Electronic Structure ◽  
Surface Electronic Structure ◽  
Cluster Calculations

Electronic structure of alkaline metal hydrides according to MO LCAO-SCF-CNDO cluster calculations

1997 ◽  
Vol 38 (3) ◽  
pp. 352-357
Author(s):  
E. A. Zharikova ◽  
A. I. Ermakov ◽  
R. P. Ozerov
Keyword(s):  
Electronic Structure ◽  
Metal Hydrides ◽  
Alkaline Metal ◽  
Cluster Calculations

Electronic structure of a-Si3N4 : AB initio cluster calculations and soft X-ray emission spectroscopy study

1989 ◽  
Vol 114 ◽  
pp. 495-497 ◽  
Author(s):  
E.P. Domashevskaya ◽  
Yu.K. Timoshenko ◽  
V.A. Terekhov ◽  
E.N. Desyatirikova ◽  
E.Yu. Bulycheva ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Emission Spectroscopy ◽  
Spectroscopy Study ◽  
X Ray ◽  
Cluster Calculations
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