HXeI and HXeH in Ar, Kr, and Xe matrices: Experiment and simulation

• Zhu, Cheng

• Niimi, Keisuke

• Taketsugu, Tetsuya

• Tsuge, Masashi

• Nakayama, Akira

• Khriachtchev, Leonid

抄録

Experimental and theoretical studies of HXeI and HXeH molecules in Ar, Kr, and Xe matrices are presented. HXeI exhibits the H-Xe stretching bands at 1238.0 and 1239.0 cm(-1) in Ar and Kr matrices, respectively, that are blue-shifted from the HXeI band observed in a Xe matrix (1193 cm(-1)) by 45 and 46 cm(-1). These shifts are larger than those observed previously for HXeCl (27 and 16 cm(-1)) and HXeBr (37 and 23 cm(-1)); thus, the matrix effect is stronger for less stable molecules. The results for HXeI are qualitatively different from all previous results on noble-gas hydrides with respect to the frequency order between Ar and Kr matrices. For previously studied HXeCl, HXeBr, and HXeCCH, the H-Xe stretching frequency is reliably (by > 10 cm(-1)) higher in an Ar matrix than in a Kr matrix. In contrast, the H-Xe stretching frequency of HXeI in an Ar matrix is slightly lower than that in a Kr matrix. HXeH absorbs in Ar and Kr matrices at 1203.2 and 1192.1 cm(-1) (the stronger band for a Kr matrix), respectively. These bands are blue-shifted from the stronger band of HXeH in a Xe matrix (1166 cm(-1)) by 37 and 26 cm(-1), and this frequency order is the same as observed for HXeCl, HXeBr, and HXeCCH but different from HXeI. The present hybrid quantum-classical simulations successfully describe the main experimental findings. For HXeI in the < 110 > (double substitution) site, the order of the H-Xe stretching frequencies (nu(Xe) < nu(Ar) < nu(Kr)) is in accord with the experimental observations, and also the frequency shifts in Ar and Kr matrices from a Xe matrix are well predicted (30 and 34 cm(-1)). Both in the theory and experiment, the order of the H-Xe stretching frequencies differs from the case of HXeCl, which suggests the adequate theoretical description of the matrix effect. For HXeH in the < 100 > (single substitution) site, the order of the frequencies is nu(Xe) < nu(Kr) < nu(Ar), which also agrees with the experiments. The calculated frequency shifts for HXeH in Ar and Kr matrices with respect to a Xe matrix (36 and 23 cm(-1)) are in a good agreement with the experiments. The present calculations predict an increase of the H-Xe stretching frequencies in the noble-gas matrices with respect to vacuum. (C) 2015 AIP Publishing LLC.

収録刊行物

• Journal Of Chemical Physics

  Journal Of Chemical Physics 142 (5), 54305-1-54305-10, 2015-02-07

  Amerrican Institute of Physics

詳細情報

• CRID: 1050845763948235392
• NII論文ID: 120005593432
• HANDLE: 2115/58425
• ISSN: 00219606
• 本文言語コード: en
• 資料種別: journal article
• データソース種別:
  • IRDB
  • CiNii Articles