[Au(Br)4]- İYONUNUN TİTREŞİM FREKANSLARININ TEORİK OLARAK İNCELENMESİ

Authors : Cemal PARLAK

Pages : 116-118

Doi:10.16984/saufbed.14173

View : 12 | Download : 6

Publication Date : 2010-12-01

Article Type : Research Paper

Abstract :The normal mode frequencies and corresponding vibrational assignments of tetrabromoaurate ion insert ignore into journalissuearticles values([Auinsert ignore into journalissuearticles values(Br);4]-); are theoretically examined by means of standard quantum chemical technique. All normal modes have been successfully assigned utilizing the D4h symmetry of [Auinsert ignore into journalissuearticles values(Br);4]-. Calculation has been performed at the Becke-3-Lee-Yang-Parr insert ignore into journalissuearticles values(B3LYP); density functional method using the Lanl2dz basis set. Infrared and Raman intensities or activities have also been calculated and reported. Theoretical results are successfully compared against available experimental data.
Keywords : Au Br, 4, DFT, Titreşim işaretlemesi, Normal mod frekansı, Lanl2dz