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Molecular structure calculations of monomeric and dimeric of rare earth chlorides

S. DALGIC1,* , M. CALISKAN1

Affiliation

  1. Department of Physics, Trakya University, 22100, Edirne, Turkey

Abstract

In this work, the molecular geometries and vibrational frequencies of selected rare-earth trichlorides (YCl3 , CeCl3 , DyCl3) 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..

Keywords

Yttrium, Cerium and dysprosium trichlorides, Interionic force model, Vibrational frequencies.

Submitted at: March 31, 2009
Accepted at: May 28, 2009

Citation

S. DALGIC, M. CALISKAN, Molecular structure calculations of monomeric and dimeric of rare earth chlorides, Journal of Optoelectronics and Advanced Materials Vol. 11, Iss. 5, pp. 618-624 (2009)