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Calculation of Macroscopic Linear and Nonlinear Optical Susceptibilities for the Naphthalene, Anthracene and Meta-nitroaniline Crystals by H. Reis; M.G. Papadopoulos; P. Calaminici; K. Jug; A.M. Köster is a Physics and Astronomy article available to read on EtoBox.

What is Calculation of Macroscopic Linear and Nonlinear Optical Susceptibilities for the Naphthalene, Anthracene and Meta-nitroaniline Crystals about?

The macroscopic ®rst-to third-order susceptibilities of naphthalene, anthracene and meta-nitroaniline (mNA) are calculated using a rigorous local ®eld approach. Molecular (hyper)polarizabilities used as input are determined by density functional theory calculations with specially designed basis sets and for mNA also by MP2 calculations with the 6-31++G\*\* basis set. In the case of mNA, the permanent electric local ®eld due to the surrounding dipoles in the crystal is taken into account for the ®rst-and second-order susceptibility by a self-consistent approach. The molecular dipole moment and ®rst hyperpolarizability of mNA are drastically changed by the permanent local ®eld. In all cases the calculated ®rst-order susceptibility compares very favorably with experimental data, if the molecular response is distributed over all heavy atoms in the molecules. Similarly, the calculated second-order susceptibility for mNA is in good agreement with available experimental data, if the same distribution scheme is used and the permanent local ®eld is taken into account properly. This implies that accurate values for the molecular second-order hyperpolarizability c have to be available. The an

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Author

H. Reis; M.G. Papadopoulos; P. Calaminici; K. Jug; A.M. Köster

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0301-0104)

Published

2000

Language

EN

Field

Physics and Astronomy (Physical Sciences)