Tetrabromopaladyum (II) İyonunun Titreşim Frekanslarının Teorik Olarak İncelenmesi

Year 2010, Volume: 5 Issue: 2, 216 - 219, 11.11.2010

Metin Bilge , Cemal Parlak

Abstract

Tetrabromopaladyum (II) iyonunun ([Pd(Br)4] 2- ) normal mod frekansları ve bunlara karşılık gelen titreşim işaretlemeleri standart kuantum kimyasal teknik yardımıyla teorik olarak incelenmektedir. Tümnormal modlar [Pd(Br)4]2- iyonunun D4h nokta grubu kullanılarak başarılı bir şekilde işaretlenmiştir. Hesaplama Lanl2dz baz seti kullanılarak B3LYP (Becke-3-Lee-Yang-Parr) yoğunluk fonksiyonel metoduyla gerçekleştirilmiş ve infrared intensiteleri ile Raman aktiviteleri de hesaplanmıştır. Teorik sonuçlar mevcut deneysel değerler ile başarılı bir şekilde karşılaştırılmaktadır.

Keywords

[Pd(Br)4, DFT, titreşim işaretlemesi, normal mod frekansı, Lanl2dz

Theoretical Investigation of Vibrational Frequencies for Tetrabromopalladate (II) Ion

Abstract

The normal mode frequencies and corresponding vibrational assignments of tetrabromopalladate (II) ion ([Pd(Br)4]2-) have been theoretically examined by means of standard quantum
chemical technique. All normal modes have been successfully assigned utilizing the D4h symmetry of[Pd(Br)4]2-. Calculation has been performed at the Becke-3-Lee-Yang-Parr (B3LYP) density functional method using the Lanl2dz basis set. Infrared intensities and Raman activities have also been calculated and reported. Theoretical results have been successfully compared against available experimental data.

Keywords

[Pd(Br)4, DFT, vibrational assignment, normal mode frequency, Lanl2dz

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• Metin Bilge e-mail:[e-mail]