Molecular structure calculations of monomeric and dimeric of rare earth chlorides
Küçük Resim Yok
Tarih
2009
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Natl Inst Optoelectronics
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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 D-3h symmetry and their dimerics have D-2h 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.
Açıklama
Anahtar Kelimeler
Yttrium, Cerium And Dysprosium Trichlorides, Interionic Force Model, Vibrational Frequencies, Lanthanide Trihalides, Equilibrium Structure, Electron-Diffraction, Metal-Halides, Model, Vibrations, Aluminum
Kaynak
Journal Of Optoelectronics And Advanced Materials
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
11
Sayı
5
