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Nonlinear optical properties of the M @ C 60 endohedrals (M = Cs, Li, and Na)
Author(s) -
Yaghobi M.,
Koohi A.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22418
Subject(s) - polarizability , atom (system on chip) , chemistry , spectral line , nonlinear optical , excitation , atomic physics , displacement (psychology) , optical spectra , nonlinear system , molecular physics , physics , quantum mechanics , molecule , psychology , organic chemistry , computer science , psychotherapist , embedded system
The Hartree–Fock (HF) approximation and the Single‐excitation configuration interaction (single‐CI) method are used, with sum‐over‐state (SOS) approach, in order to determine the static (ω = 0) and frequency dependent linear and non linear optical (NLO) properties of the M @ C 60 endohedrals (M = Cs, Li, and Na). We discuss the effects of displacement, movement direction, and type of atom on the (hyper) polarizability of the M at C 60 endohedrals. A HF‐single‐CI model yields the (hyper) polarizability magnitudes and spectra, which are in agreement with experiment. Our results indicate that the movement of the atom (M) effect on the NLO spectra of M @ C 60 endohedrals is dramatic. These results may provide new means to design some new types of NLO materials. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2011