NDLI: Ab initio study of the structure, force fields, and vibrational spectra of alkali metal tellurites

Content Provider	Springer Nature Link
Author	Solomonik, V. G. Marenich, A. V.
Copyright Year	1999
Abstract	The equilibrium geometrical parameters, force fields, vibration frequencies, and intensities in the IR molecular spectra of M$_{2}$TeO$_{3}$ (M-Li, Na, K) are found by the Hartree — Fock ab initio method in the bases complemented with polarization and diffusion functions using relativistic effective core potentials. The relative energies of alternative molecular configurations and the energies of the dissociation M$_{2}$TeO$_{3}$→ M2O + TeO2 are refined using Möller — Plessett second-order perturbation theory. It is found that the chemical bond in these molecules can be approximated by the scheme (M$^{+}$)$_{2}$[TeO$_{3}$]$^{2-}$ The equilibrium nuclear configuration has C$_{s}$ symmetry and corresponds to the bis-bidentate coordination of M$_{+}$ cations by the pyramidal anion [TeO$_{3}$]$^{2-}$. The mono-bidentate structures of C$_{s}$ symmetry correspond to the saddle points on the potential energy surface of the molecules. The calculated IR molecular spectrum of K$_{2}$TeO$_{3}$ agrees with the experimental spectrum obtained by the matrix isolation method by J. Ogden et al. [J. Chem. Soc. Dalton Trans., 1957 (1997)]. Based on the results of the previous ab initio studies of alkali metal sulfites and selenites, the barrier of the intramolecular rearrangement (bb)→(mb)→(bb)’ was found to lower in the series Li$_{2}$XO$_{3}$→Na$_{2}$XO$_{2}$→K$_{2}$XO$_{3}$ (X = S, Se, Te) and M$_{2}$TeO$_{3}$→M$_{2}$SeO$_{3}$→M$_{2}$SO$_{3}$. The degree of deformation of the XO fragment in the M$_{2}$XO$_{3}$ molecules decreases when the M atom is replaced by its heavier analog (Li→Na→K).
Starting Page	358
Ending Page	367
Page Count	10
File Format	PDF
ISSN	00224766
Journal	Journal of Structural Chemistry
Volume Number	40
Issue Number	3
e-ISSN	15738779
Language	English
Publisher	Springer US
Publisher Date	1999-01-01
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Inorganic Chemistry Physical Chemistry Atoms, Molecules, Clusters and Plasmas Atomic and Molecular Structure and Spectra Solid State Physics and Spectroscopy
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Physical and Theoretical Chemistry Inorganic Chemistry

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