Author/Authors :
PARLAK, Cemal Dumlupınar University - Arts and Science Faculty - Department of Physics, Turkey , ALVER, Özgür Anadolu University - Science Faculty, Plant, Drug and Scientific Research Centre - Department of Physics, Turkey , BİLGE, Metin Ege University - Science Faculty - Department of Physics, Turkey , BİRCAN, Hasan Dumlupınar University - Arts and Science Faculty - Department of Physics, Turkey
Abstract :
The normal mode frequencies and corresponding infrared and Raman vibrational assignments and some important structural parameters (bond lengths, bond and dihedral angles) of TlX3(C2H6OS)2 (X = Cl and Br) complexes have been theoretically examined by means of B3LYP density functional method using Lanl2dz basis set. Theoretical results have been compared against available experimental data in the literature. Calculated wavenumbers for different vibrational modes have been scaled with several new scaling factors proposed in this study to compensate for the approximate basis set deficiencies.
NaturalLanguageKeyword :
Thallium halide , Normal mode frequency , DFT , B3LYP , Lanl2dz
