Accurate Nonlinear Optical Properties of Solvated para-Nitroaniline Predicted by an Electrostatic Discrete Local Field Approach

A general computational protocol for accurate predictions of nonlinear optical (NLO) properties of solvated molecules based on the rigorous local field (RLF) approach taking all relevant effects into account is presented. para-Nitroaniline (pNA) was taken as a model NLO system dissolved in cyclohexa...

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Veröffentlicht in:	The journal of physical chemistry. B 2020-11, Vol.124 (45), p.10195-10209
Hauptverfasser:	Hrivnák, Tomáš, Reis, Heribert, Neogrády, Pavel, Zaleśny, Robert, Medved’, Miroslav
Format:	Artikel
Sprache:	eng
Schlagworte:	B: Liquids, Chemical and Dynamical Processes in Solution, Spectroscopy in Solution
Online-Zugang:	Volltext
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