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Deuteron tunneling and phase transition in M 3 D(AO 4 ) 2 antiferroelectrics
Author(s) -
Dolin S. P.,
Levin A. A.,
Mikhailova T. Y.,
Solin M. V.,
Polyakov E. V.,
Strokach N. S.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10809
Subject(s) - deuterium , antiferroelectricity , quantum tunnelling , quantum chemical , chemistry , alkali metal , quantum , transition metal , atomic physics , condensed matter physics , physics , molecule , quantum mechanics , ferroelectricity , organic chemistry , dielectric , biochemistry , catalysis
An effect of the AO 4 tetrahedron reorganization vibrational modes on the deuteron tunneling splitting Δ D is treated for fully deuterated M 3 D(AO 4 ) 2 materials (M alkali metal; A = S, Se) of the TKHS family using various quantum chemical models and computational techniques. It is found that the reorganization of the nonhydrogen framework of the D(AO 4 ) 3− 2dimers in a crystal results in the reduction of Δ D and favors the transition of a material in the ordered (antiferroelectric) phase. Numerical estimation of this effect with the use of the available diffraction data leads to only minor reduction of Δ D . At the same time, substantial pronounced contributions to Δ D reduction is due to the corrections of potential energy profiles, calculated by different quantum chemical techniques. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
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