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6.2 μm Spectrum and 6-Dimensional Morphed Potentials of OC-H2O
Chemical Physics ( IF 2.3 ) Pub Date : 2017-11-13 , DOI: 10.1016/j.chemphys.2017.11.003
Luis A. Rivera-Rivera , Blake A. McElmurry , Kevin W. Scott , Sean D. Springer , Robert R. Lucchese , John W. Bevan , Igor I. Leonov , Laurent H. Coudert

Rovibrational transitions associated with tunneling states in the ν5 (water bending) vibration of the OC-H2O complex have been recorded using a supersonic jet mode-hop free quantum cascade laser spectrometer at 6.2 μm. Analysis of the resulting spectra is facilitated by incorporating fits of previously recorded microwave and submillimeter data accounting for Coriolis coupling. The theoretical basis of morphing a 5-D frozen monomers potential was initially developed and then extended to two 6-D morphed potentials. A combination of these spectroscopic results and previous rovibrational data for the ν5 vibration in OC-D2O are then used to generate a 6-D morphed potential surface for the intermolecular and the water bending vibrations. An alternative 6-D morphed potential of the intermolecular and the ν3 (CO stretching) vibrations was also generated. These determined morphed potentials then formed the basis for modeling the dynamics of the complex and prediction of accurate intermolecular rovibrational frequencies of the complex.



中文翻译:

OC-H 2 O的6.2μm光谱和6维变形势

与隧道状态在相关联的振转过渡ν 5的(水弯曲)的振动OC-H 2 O复合使用超音速喷射模式跳跃自由量子级联激光器光谱仪在6.2微米已被记录。通过合并考虑科里奥利耦合的先前记录的微波和亚毫米数据的拟合,可以方便地对所得光谱进行分析。最初开发了使5-D冷冻单体电势变形的理论基础,然后扩展到两个6-D变形电势。这些光谱结果和以前的振转数据的的组合ν 5在振动OC-d 2然后使用O生成分子间振动和水弯曲振动的6维变形势能表面。一种替代6- d演变潜在的分子间和的ν 3也产生(CO伸缩)振动。然后,这些确定的形变电势构成了对复合物动力学建模和预测复合物精确分子间振动频率的基础。

更新日期:2017-11-14
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