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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Abnormal inversion splitting in NH2D: Rotational analysis of the v(5) bending vibrational band system
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Abnormal inversion splitting in NH2D: Rotational analysis of the v(5) bending vibrational band system

机译：NH2D中的反演分裂异常：v（5）弯曲振动带系统的旋转分析

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摘要

A high-resolution Fourier transform infrared spectrum of the v(5) bending vibrational band system region of the partially deuterated ammonia molecule NH2D has been measured and rotationally analyzed. The spectrum consists of strong a-type transitions between the states of same vibrational symmetry and weaker c-type transitions between the states of different vibrational symmetry. The Hamiltonian model used includes interaction terms between the rotational states of both upper and lower inversion doublets. The vibrational term values for the symmetric and the antisymmetric component of the upper-inversion doublet are 1605.637 965(620) cm(-1) and 1590.993 82(100) cm(-1), respectively, where the numbers in parentheses are one-standard deviations in the least significant digit. These figures are close to the corresponding values 1605.62 cm(-1) and 1590.72 cm(-1) obtained recently from results based on high-level ab initio calculations. The order of the vibrational term values is abnormal in the ammonia family, as typically the symmetric state is lower in wavenumber than the antisymmetric one.
机译：已测量并旋转分析了部分氘代氨分子NH2D的v（5）弯曲振动带系统区域的高分辨率傅立叶变换红外光谱。频谱由相同振动对称状态之间的强a型过渡和不同振动对称状态之间的c型弱过渡组成。所使用的哈密顿模型包括上下反转双峰的旋转状态之间的相互作用项。上反转双峰的对称分量和反对称分量的振动项值分别为1605.637 965（620）cm（-1）和1590.993 82（100）cm（-1），其中括号中的数字为-最低有效位数的标准偏差。这些数字接近最近从基于高级从头算的结果中获得的对应值1605.62 cm（-1）和159.72 cm（-1）。振动项值的顺序在氨族中是异常的，因为通常对称状态的波数低于反对称状态的波数。

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