Enhanced Nonlinear Optical Response in Zwitterionic Molecules:  A Computational Study on the Role of Orbital Interactions through σ Bonds

Ab initio coupled perturbated Hartree−Fock calculations, using 6-31G** basis sets, on a heterocyclic zwitterionic molecule with a σ-spacer between the donor and the acceptor ring shows a static first hyperpolarizability (β0) of around 240 × 10-30 esu. Substitution of electron withdrawing functional...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2001-09, Vol.105 (38), p.8727-8733
Hauptverfasser:	Sitha, Sanyasi, Laxmikanth Rao, J, Bhanuprakash, K, Choudary, B. M
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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