Scopus
Second-order hyperpolarizability and susceptibility calculations of a series of ruthenium complexes
International Conference on Transparent Optical Networks · Ekim 2013
Makale Bilgileri
DergiInternational Conference on Transparent Optical Networks
Yayın TarihiEkim 2013
Scopus ID2-s2.0-84885201903
Özet
The ab-initio quantum mechanical calculations (time-dependent Hartree-Fock (TDHF) method) of a series of ruthenium complexes have been carried out to compute electric dipole moment (μ), dispersion-free and frequency-dependent first hyperpolarizability (β) values. The one-photon absorption (OPA) characterizations have been also theoretically investigated by means of configuration interaction (CI) method. Our calculated results on the maximum OPA wavelengths and second-order hyperpolarizabilities are in good agreement with the observed values in the literature. According to the results of the TDHF calculations, the investigated molecules exhibit non-zero β values, and they might have microscopic second-order nonlinear optical (NLO) behaviour. We also give the computational results of the frequency-dependent second-order susceptibilities (χ(2)) for the examined compounds. The calculated results on dynamic (χ(2)) are quite consistent with the previous experimental observations. © 2013 IEEE.
Yazarlar (6)
1
Asli Karakas
ORCID: 0000-0002-9034-5840
2
T. Dag
3
Mehmet Taser
4
Jean Luc Fillaut
5
A. Migalska-Zalas
6
Bouchta Sahraoui
ORCID: 0000-0002-3934-2839
Anahtar Kelimeler
configuration interaction
electric dipole moment
electro-optics Pockels effect
first hyperpolarizability
time-dependent Hartree-Fock
Kurumlar
Institut des Sciences Chimiques de Rennes
Rennes France
Institut des Sciences et Technologies Moléculaires d'Angers
Angers France
J. Dlugosz Academy of Czestochowa
Poland
Selçuk Üniversitesi
Selçuklu Turkey
Metrikler
7
Atıf
6
Yazar
5
Anahtar Kelime