Toward an accurate molecular orbital theory for excited states: the azabenzenes

1992 ◽  
Vol 96 (23) ◽  
pp. 9204-9212 ◽  
Author(s):  
Markus P. Fulscher ◽  
Kerstin Andersson ◽  
Bjoern O. Roos
Keyword(s):  
Molecular Orbital ◽  
Excited States ◽  
Molecular Orbital Theory ◽  
Orbital Theory

Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene

1993 ◽  
Vol 98 (4) ◽  
pp. 3151-3162 ◽  
Author(s):  
Luis Serrano‐Andrés ◽  
Manuela Merchán ◽  
Ignacio Nebot‐Gil ◽  
Roland Lindh ◽  
Björn O. Roos
Keyword(s):  
Molecular Orbital ◽  
Excited States ◽  
Molecular Orbital Theory ◽  
Orbital Theory

Towards an accurate molecular orbital theory for excited states: the benzene molecule

1992 ◽  
Vol 192 (1) ◽  
pp. 5-13 ◽  
Author(s):  
Björn O. Roos ◽  
Kerstin Andersson ◽  
Markus P. Fülscher
Keyword(s):  
Molecular Orbital ◽  
Excited States ◽  
Benzene Molecule ◽  
Molecular Orbital Theory ◽  
Orbital Theory

Toward a systematic molecular orbital theory for excited states

1992 ◽  
Vol 96 (1) ◽  
pp. 135-149 ◽  
Author(s):  
James B. Foresman ◽  
Martin Head-Gordon ◽  
John A. Pople ◽  
Michael J. Frisch
Keyword(s):  
Molecular Orbital ◽  
Excited States ◽  
Molecular Orbital Theory ◽  
Orbital Theory

The molecular orbital theory of chemical valency XIII. Orbital wave functions for excited states of a homonuclear diatomic molecule

1953 ◽  
Vol 216 (1126) ◽  
pp. 424-433 ◽  
Keyword(s):  
Molecular Orbital ◽  
Excited States ◽  
Valence Bond ◽  
Present Theory ◽  
Wave Functions ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Bond Theory ◽  
Homonuclear Diatomic Molecules ◽  
Approximate Wave

The expansions for the exact wave functions for excited states of homonuclear diatomic molecules derived in part XII are used as the basis for discussing various approximate wave functions of the orbital type. The states considered in detail are the lowest states of symmetries 1 Σ u + , 3 Σ u + . The calculus of variations is used to determine the optimum forms for the component orbital functions. A transformation to equivalent orbitals is used to bring out the physical significance of the various wave functions, and to relate the present theory to earlier theories, in particular the molecular orbital theory, the valence-bond theory and their generalizations.

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.

THE 4 550 Å BAND SYSTEM OF GLYOXAL: I. ROTATIONAL ANALYSES OF THE (0–0) BANDS FOR C2H2O2, C2HDO2, AND C2D2O2

1967 ◽  
Vol 45 (3) ◽  
pp. 1389-1412 ◽  
Author(s):  
J. Paldus ◽  
D. A. Ramsay
Keyword(s):  
Excited State ◽  
Molecular Orbital ◽  
Excited States ◽  
Band System ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Rotational Constants ◽  
Type C

Rotational analyses of the (0–0) bands of the 4 550 Å band system of C2H2O2 (glyoxal), C2HDO2, and C2D2O2 have been performed. The analyses show unambiguously that the bands have type C structures, in agreement with the assignment to a 1Au–1Ag, (or1A″–1A′), π*–n transition. Rotational constants, A, B, C, and DK have been determined for each isotope and probable structures for the molecule in the ground and excited states have been determined. The CO bond is longer and the CC bond shorter in the excited state, in agreement with the predictions of molecular orbital theory.

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