The investigation of electronic properties and microscopic second-order nonlinear optical behavior of 1-salicylidene-3-thio-semicarbazone
Küçük Resim Yok
Tarih
2007
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
WORLD SCIENTIFIC PUBL CO PTE LTD
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
To investigate the microscopic second-order nonlinear optical (NLO) behavior of the 1-salicylidene-3-thio-semicarbazone Schiff base compound, the electric dipole moments (mu), linear static polarizabilities (alpha) and first static hyperpolarizabilites (beta) have been calculated using finite field second-order Moller-Plesset perturbation (FF MP2) theory. The ab-initio results on (hyper) polarizabilities show that the investigated molecule might have microscopic NLO properties with non-zero values. To understand the NLO behavior in the context of molecular orbital structure, we have also examined the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and the HOMO-LUMO gap in the same theoretical framework as the (hyper)polarizability calculations. In addition to the NLO properties, the electronic transition spectra have been computed using a semi-empirical method (ZINDO). ZINDO calculation results show that the electronic transition wavelengths have been estimated to be shorter than 400 nm.
Açıklama
Anahtar Kelimeler
linear static polarizability, first static hyperpolarizability, HOMO-LUMO gap, ab-initio calculation, ZINDO
Kaynak
JOURNAL OF NONLINEAR OPTICAL PHYSICS & MATERIALS
WoS Q Değeri
Q4
Scopus Q Değeri
Q3
Cilt
16
Sayı
1
