Theoretical calculations of the vibrational spectra of the complex LibeF3 molecule |
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| Authors: | AI Boldyrev VG Solomonik OP Charkin |
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| Institution: | Institute of New Chemical Problems, USSR Academy of Sciences, 142432 Chernogolovka, Moscow Region, USSR and Ivanovo Institute of Chemical Technology, Ivanovo 153460, USSR |
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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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