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A coupled-cluster study of lanthanum trihalide structures
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-1763-9383
2002 (English)In: Journal of the Chemical Society. Dalton Transactions, ISSN 1472-7773, E-ISSN 1470-479X, no 24, 4603-4606 p.Article in journal (Refereed) Published
Abstract [en]

Coupled-cluster calculations were carried at the CCSD(T)-level in order to determine the structures and vibrational spectra of the lanthanum trihalides LaF3 and LaCl3. Two different approaches were employed to describe scalar relativistic effects; the quasi-relativistic Effective Core Potential approach and the all-electron Douglas-Kroll approach. We find LaF3 to be of pyramidal structure and LaCl3 to be planar. The obtained vibrational frequencies accord well with experimental measurements except for the v(2) mode. This disagreement is attributed to the intrinsic uncertainty of harmonic frequencies of this fluxional mode as extracted from spectra which were obtained at high temperature and for matrix isolated species.

Place, publisher, year, edition, pages
2002. no 24, 4603-4606 p.
Keyword [en]
vibrational rotational analysis, chemical-vapor transport, potential ab-initio, electron-diffraction, infrared-spectra, = f, geometries, molecules, cl, trifluorides
URN: urn:nbn:se:kth:diva-22110DOI: 10.1039/b205926fISI: 000179731600014OAI: diva2:340808
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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