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首页> 外文期刊>Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature >The tunneling frequencies of NH_4~+ and NH_3D~+ in (NH_4)_2PdCl_6
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The tunneling frequencies of NH_4~+ and NH_3D~+ in (NH_4)_2PdCl_6

机译：（NH_4）_2PdCl_6中NH_4〜+和NH_3D〜+的隧穿频率

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摘要

Is the hindered rotation of NH_3D~+ in ammonium solids one or three dimensional? Results of a recent inelastic neutron scattering study of NH_3D~+ in (NH_4)_2PdCl_6 indicate that NH_3D~+ is a one-dimensional rotor in this solid. The tunneling frequencies of HN_3D~+ in a tetrahedral field have been computed using only the first term (J = 3) in the rotational potential function. The results indicate that the motion of NH_3D~+ is three dimensional. The tunneling frequencies of NH_3D~+ in the cubic (NH_4)_2 PdCl_6 and in the low temperature monoclinic phase of (ND_4)_2PdCl_6 have been computed and compared to the tunneling frequencies that had been observed in [(NH_4)_(2x)(ND_4)_(2(1-x))]PdCl_6 (x = 0, 0.1, 0.3, and 0.5). The results indicate that the motion of NH_3D~+ in cubic ammonium solids is three dimensional, but in the monoclinic phase the motion is one dimensional. The tunneling frequency of NH_3D~+ in NH_4ClO_4 has also been computed. The computed results indicate that one-dimensional motion can always be expected when NH_3D~+ is in a crystalline field of C_1 symmetry. Rules are presented for which site symmetries will yield one-dimensional rotation for NH_3D~+.
机译：铵固体中NH_3D〜+的旋转受阻是一维还是三维？最近对（NH_4）_2PdCl_6中NH_3D〜+的非弹性中子散射研究结果表明，NH_3D〜+是该固体中的一维转子。仅使用旋转势函数中的第一项（J = 3）来计算四面体中HN_3D〜+的隧穿频率。结果表明，NH_3D〜+的运动是三维的。计算了立方（NH_4）_2 PdCl_6和（ND_4）_2PdCl_6低温单斜相中NH_3D〜+的隧穿频率，并将其与[[NH_4] _（2x）（ ND_4）_（2（1-x））] PdCl_6（x = 0、0.1、0.3和0.5）。结果表明，NH_3D〜+在立方铵固体中的运动是三维的，而在单斜相中的运动是一维的。还计算了NH_4ClO_4中NH_3D〜+的隧穿频率。计算结果表明，当NH_3D〜+在C_1对称的晶体场中时，总是可以期待一维运动。给出了规则，其中对于NH_3D〜+，其位置对称性将产生一维旋转。

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