Elsevier

Chemical Physics Letters

Volume 86, Issue 1, 5 February 1982, Pages 51-54
Chemical Physics Letters

Theoretical calculations of the vibrational spectra of the complex LibeF3 molecule

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Abstract

Ab initio calculations of the structure, force field, frequencies and intensities of normal modes of the LiBeF3 molecule have been carried out, using basis sets of Huzinaga and Dunning in a double-zeta contraction. The calculated results are compared with the infrared spectrum of LiBeF3 in an inert matrix obtained by Snelson et al.

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