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Theoretical Calculations on Nonlinear Susceptibilities of Organic Crystals

Published online by Cambridge University Press:  25 February 2011

Yuzo Itoh ,
Tomoyuki Hamada ,
Atsushi Kakuta  and
Akio Mukoh
Yuzo Itoh
Affiliation:
Hitachi Research Laboratory, Hitachi Ltd., 4026 Kuji-cho, Hitachi, Ibaraki, 319–12, Japan
Tomoyuki Hamada
Affiliation:
Hitachi Research Laboratory, Hitachi Ltd., 4026 Kuji-cho, Hitachi, Ibaraki, 319–12, Japan
Atsushi Kakuta
Affiliation:
Hitachi Research Laboratory, Hitachi Ltd., 4026 Kuji-cho, Hitachi, Ibaraki, 319–12, Japan
Akio Mukoh
Affiliation:
Hitachi Research Laboratory, Hitachi Ltd., 4026 Kuji-cho, Hitachi, Ibaraki, 319–12, Japan
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Abstract

Theoretical calculations on nonlinear susceptibilities of organic crystals are made. Under the oriented gas model approximation, nonlinear susceptibility of a crystal can be calculated both from the molecular hyperpo1arizability and crystal structure data. Molecular hyperpolarizabilities are calculated by an ab initio molecular orbital (MO) method and the energy minimum crystal structures are obtained by an empirical atom-atom pairwise potential method. Finally the effect of intermolecul ar interactions on molecular hyperpolarizabilities, which is neglected in the above approximation, is investigated quantitatively by using a “super molecule” method of ab initio MO calculations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 173: Symposium Q – Advanced Organic Solid State Materials , 1989 , 659
Copyright
Copyright © Materials Research Society 1990

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References

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