Molecular Orbital Theory for Large Molecules. Approximation of the SCF LCAO Hamiltonian Matrix1

1966 ◽  
Vol 88 (11) ◽  
pp. 2353-2360 ◽  
Author(s):  
Marshall D. Newton ◽  
F. Peter Boer ◽  
William N. Lipscomb
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Large Molecules

scholarly journals Molecular Orbital Theory of the Electronic Structure of Organic Compounds IV. A CNDO/S-CI SCF MO Study on the Lower Electronic States of Large Molecules. Singlet-triplet Transitions of Dioxodiazacycloalkanes

1982 ◽  
Vol 37 (3) ◽  
pp. 232-237
Author(s):  
Horacio Grinberg ◽  
Julio Marañon ◽  
Oscar M. Sorarrain
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Molecular Orbital ◽  
Excited States ◽  
Intramolecular Charge Transfer ◽  
Electronic States ◽  
Solvation Energy ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Large Molecules

Abstract The semiempirical molecular orbital CNDO/S-CI spectral parameterization has been used to elucidate the lower triplet electronic states of a series of dioxodiazacycloalkanes. The 1 3 B2(n0π*) and 1 3 A2 (n0π*) triplet spectroscopic states involve intramolecular charge transfer from the oxygen to the carbon atom of the carbonyl group, which is supported by electron density calculations of these excited states. The solvation energy was incorporated in the calculations.

Bonding in Transition Metal Silyl Dimers. Molecular Orbital Theory

1989 ◽  
Author(s):  
Alfred B. Anderson ◽  
Paul Shiller ◽  
Eugene A. Zarate ◽  
Claire A. Tessier-Youngs ◽  
Wiley J. Youngs
Keyword(s):  
Transition Metal ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory
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