Equilibrium geometries and harmonic vibrational frequencies of lanthanum trihalides LaX3 (X  F, Cl). A relativistic effective core potential ab initio MO study

✍ Scribed by Santo Di Bella; Giuseppe Lanza; Ignazio L. Fragalà

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 421 KB
• Volume: 214
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)85689-l

✦ Synopsis

The equilibrium geometries and the harmonic vibrational frequencies of lanthanum trihalides, I& and La&, have been studied using ab initio relativistic effective core potential Hartree-Fock, complete active space multiconfigurational self-consistent field and configuration interaction calculations. In accordance with experimental data, present ab initio results indicate a pyramidal (C,,) arrangement for LaF,. Conversely, the planar (D3h) geometry is found to be more stable for I&Is. The electronic factors affecting the equilibrium structures are discussed and compared to results of identical calculations made for the simpler, purely o-bonded, LaHj.