Halbempirische LCAO-MO-Berechnungen an den solvensfreien Monoalkali-2, 2′-dipyridylen

2010 ◽  
Vol 8 (5) ◽  
pp. 193-194 ◽  
Author(s):  
Klaus Gustav
Keyword(s):  
Lcao Mo

Etude LCAO MO CNDO 2 de la structure �lectronique de compos�s du titane

1972 ◽  
Vol 25 (1) ◽  
pp. 54-61 ◽  
Author(s):  
F. Choplin ◽  
G. Kaufmann
Keyword(s):  
Lcao Mo

SEMIEMPIRICAL SCF–LCAO–MO TREATMENT OF THIOPHENE, FURAN, AND PYRROLE

1965 ◽  
Vol 43 (5) ◽  
pp. 1569-1576 ◽  
Author(s):  
N. Solony ◽  
F. W. Birss ◽  
John B. Greenshields
Keyword(s):  
Experimental Data ◽  
Satisfactory Agreement ◽  
Electronic Structures ◽  
Spectroscopic Data ◽  
Variable Parameter ◽  
Coulomb Repulsion ◽  
Resonance Integral ◽  
Electronic Transitions ◽  
The Core ◽  
Lcao Mo

The semiempirical SCF–LCAO–MO method of Pariser–Parr–Pople is utilized in the study of the π-electronic structures of thiophene, furan, and pyrrole. The core Hamiltonian expansion contains a Uz++ term, the potential due to the ionized hetero-atom contributing two electrons to the π-system. The γzz, one-center coulomb repulsion integral for the hetero-atom is evaluated from the experimental spectroscopic data only. With the resonance integral βczc as the only variable parameter, the calculated π*–π electronic transitions are in a satisfactory agreement with the experimental data.

Role of population analysis in LCAO-MO theory of transition-metal clusters

1975 ◽  
Vol 25 (11) ◽  
pp. 1201-1207 ◽  
Author(s):  
J. Málek ◽  
R. A. Evarestov ◽  
A. N. Ermoshkin ◽  
B. Hejda ◽  
K. Polák
Keyword(s):  
Transition Metal ◽  
Metal Clusters ◽  
Population Analysis ◽  
Transition Metal Clusters ◽  
Lcao Mo Theory ◽  
Lcao Mo ◽  
Mo Theory

Direct minimization of the energy functional in LCAO-MO density matrix formalism

1976 ◽  
Vol 41 (4) ◽  
pp. 311-319 ◽  
Author(s):  
Piercarlo Fantucci ◽  
Stefano Polezzo ◽  
Maria Paola Stabilini
Keyword(s):  
Density Matrix ◽  
Energy Functional ◽  
Matrix Formalism ◽  
Density Matrix Formalism ◽  
Direct Minimization ◽  
Lcao Mo
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