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Mid/Near Infrared Spectroscopy of the H2Cl+Ar Cation Complex Compared to the Predictions of Anharmonic Theory
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2017-10-27 , DOI: 10.1016/j.cplett.2017.10.056
David C. McDonald , J. Philipp Wagner , Michael A. Duncan

The H235Cl+Ar cation complex was prepared by electrical discharge in a supersonic expansion of argon doped with HCl and hydrogen. The ion was mass selected in a reflectron time-of-flight spectrometer and investigated with infrared photodissociation spectroscopy in the regions of 1000−4550 and 4850−7350 cm-1. Anharmonic vibrational frequencies were computed with VPT2 at the CCSD(T)/cc-pVTZ level of theory. The previously unreported ν3 fundamental at 2211 cm-1 and several new combinations and overtones are reported. VPT2 theory at this level confirms the H-bound structure of the complex and provides an accurate description of the anharmonic vibrations in this system.

中文翻译:

H 2 Cl + Ar阳离子配合物的中/近红外光谱与非谐理论的预测比较

H 2 35 Cl + Ar阳离子络合物是通过在超声速膨胀的HCl和氢掺杂的氩气中放电制备的。在反射式飞行时间质谱仪中对离子进行质量选择,并在1000-4550和4850-7350 cm -1的范围内用红外光解离光谱法进行了研究。在CCSD(T)/ cc-pVTZ理论水平上,使用VPT2计算了非谐振动频率。在以前未ν 3基本在2211厘米-1和一些新的组合和色彩的报道。VPT2理论在此级别上确认了配合物的H结合结构,并提供了该系统中非谐振动的准确描述。
更新日期:2017-10-28
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