Electrostatic model for the rotational potential in ammonium halides
Electrostatic model for the rotational potential in ammonium halides
复制标题
卤化铵旋转电势的静电模型
DOI：
10.1063/1.1682541
复制
发表时间：
1974
影响因子：
4.4
通讯作者：
J. W. Kane
中科院分区：
文献类型：
--
作者：
A. Hüller;J. W. Kane
本文提出了一个铵四面体在立方场中转动势的静电模型。转动势可以写成一系列快速收敛的库比旋量函数。NX4离子，其中X是氢或氘，在有序和无序状态下都围绕最小势能进行小角度运动，产生自由能级。的非谐部分的能级，无论是从动能和势能，占良好的协议与红外吸收数据在NH4Cl，ND4Cl，NH4Br，ND4Br。我们使用一个参数来拟合这些数据，然后计算四面体绕三重和四重轴旋转的势垒。本文还解释了ND_4Cl和NH_4Cl的转变温度之间的差异。
An electrostatic model for the rotational potential of an ammonium tetrahedron in a cubic field is proposed. The rotational potential can be written as a rapidly converging series of kubic rotator functions. The NX4 ion, where X is hydrogen or deuterium, performs small angular motions about the minimum of the potential in both the ordered and disordered states, giving rise to librational energy levels. The anharmonic portion of the energy levels, both from the kinetic and potential energies, accounts for good agreement with infrared absorption data in NH4Cl, ND4Cl, NH4Br, and ND4Br. We use a one parameter fit to these data and then compute the potential barriers for rotations about threefold and fourfold axes of the tetrahedron. The difference between the transition temperatures for ND4Cl and NH4Cl is also explained.