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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >High-Resolution Vibrational Spectroscopy of trans-Formic Acid in Solid Parahydrogen
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High-Resolution Vibrational Spectroscopy of trans-Formic Acid in Solid Parahydrogen

机译：固体对氢中反式甲酸的高分辨率振动光谱

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摘要

We report high-resolution vibrational spectra of six normal modes of trans-formic acid (FA) in rapid vapor deposited solid parahydrogen (pH2) with particular emphasis on the carbonyl stretching mode (3) at 1770 cm-1. Infrared spectra in the 3 and 23 regions reveal that even in 99.99% enriched pH2 samples, residual orthohydrogen (oH2) present in the solid preferentially clusters to FA producing measurable shifts in the 3 transition frequency. The individual FA(oH2)n cluster peaks in the size range from n ) 0 to n ) 5 are resolved,permitting unambiguous assignment of the 3 and 23 transition frequencies and linewidths for FA with a first solvation shell (n ) 0) of only pH2 molecules. This n ) 0 feature is well fit by a Lorentzian line shape with a line width of 0.214(6) cm-1 and 0.45(2) cm-1 for 3 and 2 3, respectively, which is surprisingly broad for a small nonrotating molecule trapped in solid pH2. Implications of the broad FA 3 Lorentzian line shape in terms of homogeneous and inhomogeneous broadening mechanisms are discussed.
机译：我们报告了快速气相沉积固体对氢（pH2）中六种正常模式的反式甲酸（FA）的高分辨率振动光谱，其中特别强调了在1770 cm-1处的羰基拉伸模式（3）。 3和23个区域的红外光谱表明，即使在99.99％的pH2富集样品中，固体中存在的残留正氢（oH2）也会优先聚集在FA上，从而在3个转变频率处产生可测量的位移。解析了从n）0到n）5大小范围内的单个FA（oH2）n团簇峰，允许仅使用第一个溶剂化壳（n）0）将FA的3和23跃迁频率和线宽明确分配。 pH2分子。 n）0的特征非常适合洛伦兹线形，其线宽分别为3和2 3的线宽分别为0.214（6）cm-1和0.45（2）cm-1，这对于较小的非旋转分子而言出奇地宽被困在固体pH2中。讨论了宽泛的FA 3洛伦兹线形对均匀和不均匀加宽机制的影响。

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