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P31-Naghmouchi
Quantum chemistry study of the second harmonic generation
Yathreb Naghmouchi,1,2 François Mairesse,1 Wajda Smirani,2 and Benoît Champagne1
1 Laboratory of Theoretical Chemistry, University of Namur
2 Laboratory of Materials Chemistry, Faculty of Sciences of Bizerte
E-mail : Yathreb.naghmouchi@unamur.be
This research concentrates on the study of a series of charge-transfer crystals between chloranilic acid (C6H2O4Cl2) and organic bases (amines and pyridine). The target property of this work is the second harmonic generation (SHG) second-order nonlinear optical (NLO) response described by the
All computations were carried out at the density functional theory (DFT) level with periodic boundary conditions (PBC), employing the CRYSTAL17 [1] suit of software. The work steps were the following. I) A full geometry optimization (atomic fractional coordinates as well as cell parameters) of the systems structures (starting from the single crystal X-ray diffraction structures), employing the ωB97X exchange-correlation functional (XCF). II) The calculation of the
[1] Dovesi, R., Saunders, V. R., Roetti, C., Orlando, R., Zicovich-Wilson, C. M., Pascale, F., Civalleri, B., Doll, K., Harrison, N. M., Bush, I. J., D’Arco, P., Llunell, M., Causà, M., Noël. Y, Maschio, L., Erba, A., Rerat, M., Casassa, S., CRYSTAL17 User's Manual (University of Torino, Torino, 2017).
[2] Bader, R. F. W., Atoms in Molecules: A Quantum Theory (Clarendon Press, Oxford, 1994).
[3] Gatti, C., Casassa, S., TOPOND14 User’s Manual (CNR-ISTM of Milano, September 12, 2017).