Mid- and Far-IR Spectra of H5(+) and D5(+) Compared to the Predictions of Anharmonic Theory.
Mid- and Far-IR Spectra of H5(+) and D5(+) Compared to the Predictions of Anharmonic Theory.
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H5( ) 和 D5( ) 的中红外光谱和远红外光谱与非谐理论的预测相比。
DOI：
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发表时间：
2012
影响因子：
5.7
通讯作者：
M. Duncan
中科院分区：
文献类型：
--
作者：
T. C. Cheng;Ling Jiang;K. Asmis;Yimin Wang;J. Bowman;A. Ricks;M. Duncan
H5(+)是最小的质子结合二聚体。因此，它的势能面和光谱是高度复杂的，具有极端的非谐性和振动态混合；该系统为现代理论方法提供了重要的基准。不幸的是，之前的测量只覆盖了红外光谱的较高频率区域。在这里，H5(+)和D5(+)的光谱被扩展到中红外和远红外，在那里质子伸展的基本原理及其与其他低频振动的组合是预期的。利用Felix自由电子激光器对超音速分子束中的离子进行了质量选择和多光子解离光谱研究。379 cm(-1)处的跃迁暂定为H5(+)的质子伸展的基态，300-2200 cm(-1)区的能带被指定为该模与弯曲和扭转振动的组合。利用从头算势和偶极矩表面的耦合振动计算，解释了这些络合物的高度非谐性质。
H5(+) is the smallest proton-bound dimer. As such, its potential energy surface and spectroscopy are highly complex, with extreme anharmonicity and vibrational state mixing; this system provides an important benchmark for modern theoretical methods. Unfortunately, previous measurements covered only the higher-frequency region of the infrared spectrum. Here, spectra for H5(+) and D5(+) are extended to the mid- and far-IR, where the fundamental of the proton stretch and its combinations with other low-frequency vibrations are expected. Ions in a supersonic molecular beam are mass-selected and studied with multiple-photon dissociation spectroscopy using the FELIX free electron laser. A transition at 379 cm(-1) is assigned tentatively to the fundamental of the proton stretch of H5(+), and bands throughout the 300-2200 cm(-1) region are assigned to combinations of this mode with bending and torsional vibrations. Coupled vibrational calculations, using ab initio potential and dipole moment surfaces, account for the highly anharmonic nature of these complexes.
影响因子：
2.9
作者：
Hamilton, Suzanne M.;Hopkins, W. Scott;Mackenzie, Stuart R.
通讯作者：
Mackenzie, Stuart R.