Theoretically generated vibration-rotation-inversion spectrum of Ar-NH3
Theoretically generated vibration-rotation-inversion spectrum of Ar-NH3
复制标题
理论上生成的 Ar-NH3 振动-旋转-反转光谱
DOI：
10.1021/j100167a014
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发表时间：
1991
期刊：
影响因子：
--
通讯作者：
P. Wormer
中科院分区：
文献类型：
--
作者：
J.W.I. van Bladel;A. Avoird;P. Wormer
从从头算势能面出发，计算了NH_3-Ar络合物的货车德瓦耳斯振动-转动态。特别是，v10（R）和v33（R）项的各向异性展开的潜力似乎是重要的，它被发现，优化一个单一的标度参数在后者的长期产生良好的协议之间的计算和最近测量的远红外和微波频率的邻位和帕拉NH 3-Ar。我们已经计算了所有的振转能级到7= 15和NH3反转这些水平的两倍。一个完整的理论远红外光谱产生的所有允许的跃迁从偶极函数的强度计算。基态和激发货车德瓦耳斯态的性质以及NH_3-Ar的光谱与分子束光谱学的数据符合得很好。
Starting from an ab initio potential surface we have calculated the van der Waals vibration-rotation states of the NH3-Ar complex. Especially, the vl0 (R) and v33 (R) terms in the anisotropic expansion of the potential appear to be important and it is found that optimization of a single scaling parameter in the latter term yields good agreement between the computed and the recently measured far-infrared and microwave frequencies of ortho and para NH3-Ar. We have computed all the rovibrational levels up to 7= 15 and the NH3 inversion doubling of these levels. A complete theoretical far-infrared spectrum was generated by calculating the intensities of all the allowed transitions from a dipole function. The properties of the ground and excited van der Waals states and the spectra of ortho and para NH3-Ar agree well with thedata available from molecular beam spectroscopy.