Molecular orbital theory and the assignment of charge transfer transitions

1970 ◽  
Vol 20 (5) ◽  
pp. 641-653
Author(s):  
P. Day
Keyword(s):  
Charge Transfer ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Charge Transfer Transitions

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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