Molecular structure calculations of monomeric and dimeric of rare earth chlorides

DALGIÇ S., ÇALIŞKAN M. A.

Journal of Optoelectronics and Advanced Materials, cilt.11, sa.5, ss.618-624, 2009 (SCI-Expanded, Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 11 Sayı: 5
  • Basım Tarihi: 2009
  • Dergi Adı: Journal of Optoelectronics and Advanced Materials
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.618-624
  • Anahtar Kelimeler: Cerium and dysprosium trichlorides, Interionic force model, Vibrational frequencies, Yttrium
  • Trakya Üniversitesi Adresli: Evet

Özet

In this work, the molecular geometries and vibrational frequencies of selected rare-earth trichlorides (YCl3, CeCl3, DyCl 3) and their dimerics were computed using the interionic force model. In order to the determine of the model parameters, we have fitted the measurement value of the breathing mode of molecular dimerics in molecular structure calculations. It has been indicated that the ground state structures of monomeric rare-earth thrichlorides have D3h symmetry and their dimerics have D2h symmetry. The results for the equilibrium bond lengths, bond angles and vibrational frequencies are compared with the measured values obtained from electron diffraction and with the results of other theoretical calculations. The agreement can be considered as very reasonable.