Liquid-State Quantum Chemistry: An Improved Cavity Model

1994 ◽  
Vol 98 (19) ◽  
pp. 5034-5039 ◽  
Author(s):  
Valerie Dillet ◽  
Daniel Rinaldi ◽  
Jean-Louis Rivail
Keyword(s):  
Quantum Chemistry ◽  
Liquid State ◽  
Cavity Model

Liquid state quantum chemistry : A cavity model

1985 ◽  
Vol 120 ◽  
pp. 387-400 ◽  
Author(s):  
J.L. Rivail ◽  
B. Terryn ◽  
D. Rinaldi ◽  
M.F. Ruiz-Lopez
Keyword(s):  
Quantum Chemistry ◽  
Liquid State ◽  
Cavity Model

Electrostatic interactions as a factor in the determination of the HOMO in the liquid state

1986 ◽  
Vol 64 (12) ◽  
pp. 2353-2358 ◽  
Author(s):  
Enrique Sánchez Marcos ◽  
Joaquín Maraver ◽  
Manuel F. Ruíz-López ◽  
Juan Bertrán
Keyword(s):  
Gas Phase ◽  
Molecular Orbital ◽  
Perturbation Analysis ◽  
Liquid State ◽  
Electrostatic Interactions ◽  
Orbital Evolution ◽  
Benzene Derivatives ◽  
Cavity Model ◽  
Ellipsoidal Cavity

An ellipsoidal cavity model has been used to study the energy changes in occupied molecular orbitals induced by solute–solvent electrostatic interactions. Some benzene derivatives have been selected as solutes. Calculations have been carried out at the CNDO and abinitio STO-4G levels. Important variations in the molecular orbital sequence, involving a change in the HOMO nature, have been observed. A perturbation analysis is employed to understand the orbital evolution from gas phase to solution.

Quantum Chemistry.

1958 ◽  
Vol 17 (3_4) ◽  
pp. 279-280
Author(s):  
Th. Förster
Keyword(s):  
Quantum Chemistry

Propagators in Quantum Chemistry

1975 ◽  
Vol 95 (4-6) ◽  
pp. 318-319
Author(s):  
W. A. Bingel
Keyword(s):  
Quantum Chemistry

A diatribe in quantum chemistry

2000 ◽  
Author(s):  
Vassiliki-Alexandra Glezakou
Keyword(s):  
Quantum Chemistry
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