Pure rotational spectroscopy of the H2O-trans-HOCO complex.
Pure rotational spectroscopy of the H2O-trans-HOCO complex.
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DOI：
10.1063/1.4807749
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发表时间：
2013-05
期刊：
影响因子：
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通讯作者：
T. Oyama;M. Nakajima;Y. Sumiyoshi;Y. Endo
中科院分区：
文献类型：
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作者：
T. Oyama;M. Nakajima;Y. Sumiyoshi;Y. Endo
用傅里叶变换微波（FTMW）光谱和毫米波FTMW双共振光谱观测到了H_2 O-trans-HOCO配合物的纯转动光谱。该配合物是在超音速射流中通过放电稀释在Ar中的CO和H2O的混合气体而产生的。所观察到的旋转线由两组具有不同超精细图案的跃迁组成。这是通过考虑复杂的H2O单体的内部旋转来解释的。确定了这两组谱线的分子常数，包括精细和超精细耦合常数。H2O和反式-HOCO单体之间的氢键距离也已确定与其他结构参数固定的从头算值。氢键距离为1.794 π，比水二聚体的氢键距离短得多，与水-酸络合物的氢键距离相似。比较了HOCO与反式HOCO单体质子的费米耦合常数，得出了络合物的形成对HOCO质子的自旋密度有诱导作用的结论.
Pure rotational spectra of the H2O-trans-HOCO complex have been observed by Fourier transform microwave (FTMW) spectroscopy and millimeter-wave FTMW double resonance spectroscopy. The complex was produced in a supersonic jet by discharging a mixture gas of CO and H2O diluted in Ar. The observed rotational lines consist of two groups of transitions with different hyperfine patterns. This is explained by considering the internal rotation of the H2O monomer in the complex. The molecular constants including the fine and hyperfine coupling constants have been determined for the two groups of lines. The hydrogen bond distance between H2O and the trans-HOCO monomer has also been determined with other structural parameters fixed to ab initio values. The hydrogen bond distance, 1.794 Å, is much shorter than that of the water dimer, and similar to those of water-acid complexes. The Fermi coupling constant of the proton of HOCO is compared with that of the trans-HOCO monomer, leading to the conclusion that there is an induced effect on the spin density on the proton of HOCO by the complex formation.