LCAO MO Perturbation Treatment of Diphenylfulvene Molecule

1963 ◽  
Vol 38 (3_4) ◽  
pp. 221-226 ◽  
Author(s):  
Andrzej J. Sadlej
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

Furan and Thiophene Analogs of Phenanthrene A Theoretical Study of the Absorption Spectra of Benzodifurans, Benzodithiophenes and Thienobenzofurans

1971 ◽  
Vol 26 (12) ◽  
pp. 1235-1240 ◽  
Author(s):  
L. Klasinc ◽  
J. V. Knop
Keyword(s):  
Absorption Spectra ◽  
Theoretical Study ◽  
Oscillator Strengths ◽  
Electron Transitions ◽  
Good Agreement ◽  
Lcao Mo

The LCAO -MO -SCF -CI method was applied to benzo(1,2-b : 4,3-b′) -difuran and -dithiophene, benzo (2,1-b : 3,4-b′) -difuran and -dithiophene, benzo (1,2-b : 3,4-b′) -difuran and -dithiophene, thieno (2,3-e) benzofuran, thieno (3,2-e) benzofuran, thieno (3,2-g) benzofuran, thieno (2,3-g) benzofuran, benzofuran, benzothiophene and phenanthrene. The calculated π-electron transitions and their oscillator strengths are in good agreement with known absorption spectra. The resemblance of these spectra to the absorption spectra of phenanthrene and phenanthrolines is discussed.

Sign in / Sign up

Export Citation Format

Share Document