Author/Editor		Lesar, Antonija; Muri, Gregor; Hodošček, Milan
Title		Ab intio studies on the structures and vibrational frequencies of rare earth fluorides LnFn (Ln = Er, Tm; n = 1, 2, 3) and their positive ions and an assessment of their ionization and dissociation energies
Type		članek
Source		J Phys Chem, A Mol Spectrosc Kinet Environ Gen
Vol. and No.		Letnik 102, št. 7
Publication year		1998
Volume		str. 1170-6
Language		eng
Abstract		Hartree-Flock and secodn-order Moeler-Plesset calculations are reported of the structual and vibrational parameters of some rare earth fluorides LnFn neutrals and LnFn+ ions, where Ln is erbium and thulium and n =1.2 and 3. Quasi-relativistic pseudopotentials developed by Dolg et al. were applied for a description of the core electrons of the lanthanide atoms. A planar D3h structure resulted from geometry optimization at both levels of calculation for the ground state of erbium and thulium trifluorides. The vertical and adiabatic ionization energies of LnFn+ are reported and Ln-F bond dissociation energies D0(LnFn-1 - F) evaluated. These quantities are compared to available experimental data.
Descriptors		MOLECULAR STRUCTURE ERBIUM THULIUM VIBRATION MODELS, THEORETICAL