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Tetrabromopaladyum (II) İyonunun Titreşim Frekanslarının Teorik Olarak İncelenmesi

Theoretical Investigation of Vibrational Frequencies for Tetrabromopalladate (II) Ion

Journal Name:

  • Süleyman Demirel Üniversitesi Fen Dergisi

Publication Year:

  • 2010

Key Words:

Keywords (Original Language):

Author NameUniversity of AuthorFaculty of Author
Abstract (2. Language): 
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
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Abstract (Original Language): 
Tetrabromopaladyum (II) iyonunun ([Pd(Br)4]2-) normal mod frekansları ve bunlara karşılık gelen titreşim işaretlemeleri standart kuantum kimyasal teknik yardımıyla teorik olarak incelenmektedir. Tüm normal 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.
FULL TEXT (PDF): 
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  • 2
216-219
  • Turkish

REFERENCES

References: 

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Metin Bilge e-mail: metin.bilge@ege.edu.tr

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