scholarly journals Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach

2010 ◽  
Vol 132 (8) ◽  
pp. 084102 ◽  
Author(s):  
Marco Caricato ◽  
Benedetta Mennucci ◽  
Giovanni Scalmani ◽  
Gary W. Trucks ◽  
Michael J. Frisch
Keyword(s):  
Continuum Model ◽  
Electronic Excitation ◽  
Equation Of Motion ◽  
Polarizable Continuum Model ◽  
Excitation Energies ◽  
Polarizable Continuum ◽  
Model Approach

Quantum Mechanical Polarizable Continuum Model Approach to the Kerr Effect of Pure Liquids

2005 ◽  
Vol 109 (39) ◽  
pp. 18706-18714 ◽  
Author(s):  
Chiara Cappelli ◽  
Benedetta Mennucci ◽  
Roberto Cammi ◽  
Antonio Rizzo
Keyword(s):  
Kerr Effect ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Quantum Mechanical ◽  
Polarizable Continuum ◽  
Model Approach

Solvation of N3-at the Water Surface:  The Polarizable Continuum Model Approach

2006 ◽  
Vol 110 (23) ◽  
pp. 11361-11368 ◽  
Author(s):  
Laban Bondesson ◽  
Luca Frediani ◽  
Hans Ågren ◽  
Benedetta Mennucci
Keyword(s):  
Water Surface ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Polarizable Continuum ◽  
Model Approach

SOLVENT EFFECTS ON THE DISPERSION OF LINEAR POLARIZABILITY AND FIRST HYPERPOLARIZABILITY OF PARA-NITROANILINE USING POLARIZABLE CONTINUUM MODEL

2009 ◽  
Vol 18 (01) ◽  
pp. 85-97 ◽  
Author(s):  
DIKSHA MAKWANI ◽  
R. VIJAYA
Keyword(s):  
Dielectric Constant ◽  
Excitation Energy ◽  
Continuum Model ◽  
Solvent Molecule ◽  
Polarizable Continuum Model ◽  
First Hyperpolarizability ◽  
Excitation Energies ◽  
Frequency Dependent ◽  
Reaction Field ◽  
Polarizable Continuum

The results of ab-initio calculation of frequency dependent linear polarizability α and first hyperpolarizability β of para-nitroaniline (p-NA) in the presence of different solvents are presented using polarizable continuum model (PCM). Geometry of p-NA in different solvents was optimized using HF/6-31 + G(d,p). Both static and frequency dependent α and β initially increase with an increase in the dielectric constant of the solvent used with p-NA, but subsequently attain an almost constant value. With solvents of higher dielectric constant, the value of static β is more compared to the β value at 1.17 eV but less than the value at 2 eV. Even though the existence of the solvent effect is confirmed from the results, the β values calculated at both 1.17 eV and 2 eV do not show any linear relationship with the dielectric constant and the reaction field factor of the solvents. The first excitation energies of both α and β of p-NA are considerably different in the presence of solvents as compared to their values in the gas phase, but the change with dielectric constant of the solvent is not very significant. The effect of hydrogen bonding between the solute and the solvent molecule on the first excitation energy of hyperpolarizability has been included using the explicit solvent method. The values of the first excitation energy calculated using the explicit method are lower than those obtained by the implicit method.

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