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首页> 外文期刊>The Journal of Chemical Physics >The near-IR spectrum of NO((X)over-tilde(2)Pi)-Ne detected through excitation into the (A)over-tilde-state continuum: A joint experimental and theoretical study
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The near-IR spectrum of NO((X)over-tilde(2)Pi)-Ne detected through excitation into the (A)over-tilde-state continuum: A joint experimental and theoretical study

机译：通过激发到（A）倾斜状态连续体中而检测到的NO（（X）倾斜（2）Pi）-Ne的近红外光谱：联合实验和理论研究

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摘要

We present new measurements of the near IR spectrum of NO-Ne in the region of the first NO overtone transition. The IR absorption is detected by exciting the vibrationally excited complex to the (A) over tilde -state dissociation continuum. The resulting NO(A) fragment is subsequently ionized in the same laser pulse. Spectra of the two lowest bands, A and B, are recorded. The spectra are compared with calculated spectra based on bound states derived from a new set of high level ab initio potential energy surfaces (PESs). For the calculation, the PESs are used with either fixed NO intermolecular distance or averaged for the vibrational states of NO ((X) over tilde, v = 0 or 2). Spectra based on the new PESs reproduce the experimental spectra better than theoretical spectra based on the older PESs of M. H. Alexander et al. [J. Chem. Phys. 114, 5588 (2001)]. Especially, spectra based on the two different vibrationally averaged PESs show a marked improvement in comparison to the one based on the fixed internuclear NO-distance. A fitted set of spectroscopic constants allows to reproduce most of the finer details of the measured spectra. Monitoring simultaneously the NO fragment ion and the parent ion channels while scanning the UV wavelength through the NO A-X hot-band region enabled us to confirm the NO-Ne (A) over tilde -state dissociation limit of 44233 +/- 5 cm(-1). These measurements also confirm the absence of a structured NO-Ne spectrum involving the (A) over tilde -state. (C) 2016 AIP Publishing LLC.
机译：我们提出了在第一次NO泛音跃迁区域中NO-Ne的近红外光谱的新测量。通过在波浪状态解离连续体上将振动激发的络合物激发到（A）来检测IR吸收。随后在相同的激光脉冲中将生成的NO（A）片段电离。记录两个最低波段A和B的光谱。根据从一组新的高级从头算起的势能面（PES）导出的结合态，将光谱与计算光谱进行比较。为了进行计算，将PES用于固定的NO分子间距离，或者对NO的振动状态（在波浪号上的（X），v = 0或2）取平均值。基于新PES的光谱比基于M. H. Alexander等人的较早PES的理论光谱更好地再现了实验光谱。 [J.化学物理114，5588（2001）]。特别是，与基于固定核间NO距离的光谱相比，基于两种不同的振动平均PES的光谱显示出显着改善。一套合适的光谱常数可以重现所测光谱的大部分细节。同时监测NO碎片离子和母离子通道，同时扫描通过NO AX热带区域的紫外线波长，使我们能够确认NO-Ne（A）超过波浪态解离极限44233 +/- 5 cm（- 1）。这些测量结果也证实了不存在涉及（A）在倾斜状态的结构化NO-Ne光谱。 （C）2016 AIP出版有限责任公司。

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