[PtX4]2- (X = Cl ve Br) İYONLARININ TİTREŞİM FREKANSLARININ TEORİK OLARAK İNCELENMESİ

Öz

[PtX₄]^2- (X = Cl ve Br) iyonlarının normal mod frekansları ve bunlara karşılık gelen titreşim işaretlemeleri standart kuantum kimyasal teknikler ile teorik olarak incelenmektedir. Tüm normal modlar [PtX₄]^2- iyonunun D_4h nokta grubu kullanılarak başarılı bir şekilde işaretlenmektedir. Hesaplamalar Lanl2dz baz seti kullanılarak B3LYP yoğunluk fonksiyonel metoduyla gerçekleştirilmiştir. İnfrared şiddetleri ile Raman aktiviteleri de hesaplanmaktadır. Teorik sonuçlar mevcut deneysel değerler ile başarılı bir şekilde karşılaştırılmaktadır. 

Anahtar Kelimeler

• Titreşim işaretlemesi,Normal mod frekansı,B3LYP,Lanl2dz

THEORETICAL INVESTIGATION OF VIBRATIONAL FREQUENCIES OF [PtX4]2- (X = Cl and Br) IONS

Öz

The normal mode frequencies and corresponding vibrational assignments of [PtX₄]^2- (X = Cl and Br) ions have been theoretically examined by means of standard quantum chemical techniques. All normal modes are successfully assigned utilizing the D_4h symmetry of [PtX₄]^2-. Calculations have been performed at the Becke-3-Lee-Yang-Parr (B3LYP) density functional method using the Lanl2dz basis set. Infrared intensity and Raman activities are also calculated and reported. Theoretical results are successfully compared to available experimental data.

Anahtar Kelimeler

• Vibrational assignment,Normal mode frequency,B3LYP,Lanl2dz

Kaynakça

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