Tetrabromopaladyum (II) İyonunun Titreşim Frekanslarının Teorik Olarak İncelenmesi

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.

Anahtar Kelimeler:

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

Theoretical Investigation of Vibrational Frequencies for Tetrabromopalladate (II) Ion

The normal mode frequencies and corresponding vibrational assignments of tetrabromopalladate (II) ion ([Pd(Br)4]2-) have been theoretically examined by means of standard quantumchemical 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:metin.bilge@ege.edu.tr