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

Year 2010, Volume: 14 Issue: 2, 116 - 118, 01.12.2010

Cemal Parlak

Abstract

The normal mode frequencies and corresponding vibrational assignments of tetrabromoaurate ion ([Au(Br)4]-) are theoretically examined by means of standard quantum chemical technique. All normal modes have been successfully assigned utilizing the D4h symmetry of [Au(Br)4]-. Calculation has been performed at the Becke-3-Lee-Yang-Parr (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.

THEORETICAL INVESTIGATION OF VIBRATIONAL FREQUENCIES OF [Au(Br)4]-

Abstract

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Keywords

[Au(Br)4]-, DFT, Vibrational assignment, Normal mode frequency, Lanl2dz.

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