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TETRAKLOROPALADYUM (II) İYONUNUN TİTREŞİM FREKANSLARININ TEORİK OLARAK İNCELENMESİ

THEORETICAL INVESTIGATION OF VIBRATIONAL FREQUENCIES OF TETRACHLOROPALLADATE (II) ION

Journal Name:

  • Süleyman Demirel Üniversitesi Fen Dergisi

Publication Year:

  • 2009

Key Words:

Keywords (Original Language):

Author NameUniversity of AuthorFaculty of Author
Abstract (2. Language): 
The normal mode frequencies and corresponding vibrational assignments of tetrachloropalladate (II) ion ([Pd(Cl)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(Cl)4]2-. Calculation has been performed at the Becke-3-Lee-Yang-Parr (B3LYP) density functional method using the Lanl2dz basis set. Infrared intensity and Raman activities have also been calculated and reported. Theoretical results have been successfully compared against available experimental data.
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Abstract (Original Language): 
Tetrakloropaladyum (II) iyonunun ([Pd(Cl)4]2-) normal mod frekansları ve bunlara karşılık gelen titreşim işaretlemeleri standart kuantum kimyasal teknik ile teorik olarak incelenmektedir. Tüm normal modlar [Pd(Cl)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): 
PDF icon arastirmax-tetrakloropaladyum-ii-iyonunun-titresim-frekanslarinin-teorik-olarak-incelenmesi.pdf
  • 2
160-164
  • Turkish

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