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An effect of the AO 4 tetrahedron reorganization vibrational modes on the deuteron tunneling splitting ⌬ D is treated for fully deuterated M 3 D(AO 4 ) 2 materials (M alkali metal; A ϭ 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 ) 2 3Ϫ dimers in a crystal results in the reduction of ⌬ 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 ⌬ D . At the same time, substantial pronounced contributions to ⌬ D reduction is due to the corrections of potential energy profiles, calculated by different quantum chemical techniques.

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