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

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

Journal Name:

  • Sakarya Üniversitesi Fen Bilimleri Enstitüsü 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 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.
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Abstract (Original Language): 
Tetrabromoaurat iyonunun ([Au(Br)4]-) normal mod frekansları ve bunlara karşılık gelen titreşim işaretlemeleri standart kuantum kimyasal teknik yardımıyla teorik olarak incelenmektedir. Tüm normal modlar [Au(Br)4]- iyonunun D4h nokta grubu kullanılarak başarılı bir şekilde işaretlenmiştir. Hesaplama Lanl2dz baz seti kullanılarak B3LYP (Becke-3-Lee-Yang-Parr) yoğunluk fonksiyonel metoduyla gerçekleştirilmiştir. Raman ve infrared şiddetleri veya aktiviteleri de hesaplanmıştır. Teorik sonuçlar mevcut deneysel değerler ile başarılı bir şekilde karşılaştırılmaktadır.
FULL TEXT (PDF): 
PDF icon arastirmax-aubr4-iyonunun-titresim-frekanslarinin-teorik-olarak-incelenmesi.pdf
  • 2
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  • English

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