barium monoiodide | 12524-20-8

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 过渡金属盐
• 英文名称: barium monoiodide
• CAS: 12524-20-8
• 化学式: BaI
• 分子量: 264.235
• InChiKey: IOWXSDIECPGQBU-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  2.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  氢碘酸 、 barium 以 gas 为溶剂， 生成 barium monoiodide
  参考文献：
  名称：

  Information on the impact parameter dependence of the Ba+HI → BaI(ν=8)+H reaction

  摘要：

  Using selectively detected laser-induced fluorescence, the rotational state distribution of the BaI product has been measured for the beam–gas reaction Ba+HI → BaI(ν=8)+H. Owing to the highly constrained kinematics for this system, these measurements can be used to derive the reaction probability as a function of the impact parameter for this channel, called the ‘‘specific’’ opacity function, once the reaction probability as a function of velocity has been determined. Unfortunately, lack of knowledge of the exoergicity and the height of any energy barrier prevents a conclusive determination of the specific opacity function for this reaction. Instead, various approximate opacity functions are estimated based on different models of the velocity dependence of the reaction channel studied. If the reaction probability is the same for all relative collision velocities, then the BaI(ν=8) specific opacity function peaks strongly near 2.6 Å with a full width at half-maximum of 1.0 Å. However, the possible presence of a small energy barrier in the entrance channel causes a cutoff in the relative collision velocity distribution, and this type of velocity dependence would significantly affect the shape of the specific opacity function.

  DOI：

  10.1063/1.451293

文献信息

• Microwave rotational spectra of alkaline earth monohalides: CaI and BaI
  作者：T. Törring、K. Döbl

  DOI：10.1016/0009-2614(85)80037-3

  日期：1985.4

  Rotational spectra in the 2Σ+ ground state of CaI and BaI have been measured in the 100 GHz range. Precise Dunham coefficients Yik and potential constants ai can be derived from these spectra. Effects of unresolved hyperfine structure have to be considered in the interpretation of the observed γ-splitting.

  在转动光谱2 Σ + Cai和BAI的基态已在100 GHz范围内进行了测量。可以从这些光谱中得出精确的邓纳姆系数Y ik和电势常数a i。在解释观察到的γ分裂时必须考虑未解析的超精细结构的影响。
• Product rotational distributions and specific opacity functions for the reaction Ba +HI → BaI (<i>v</i>=0,4,8,12,16,18) +H
  作者：A. A. Tsekouras、C. A. Leach、K. S. Kalogerakis、R. N. Zare

  DOI：10.1063/1.463547

  日期：1992.11.15

  The reaction Ba+HI→BaI(v)+H was studied under beam-gas, single-collision conditions with an average center-of-mass collision energy of 13 kJ mol−1. BaI (v) rotational distributions were recorded for v=0, 4, 8, 12, 16, and 18 by means of selectively detected laser-induced fluorescence of the BaI C 2Π–X 2Σ+ band system. Each rotational distribution exhibits a maximum toward its high energy end and the range of rotational states becomes narrower as product vibration increases. Because the kinematic constraint causes almost all reagent orbital angular momentum to appear in product rotation, the principle of angular momentum conservation provides the means for determining specific opacity functions from the rotational distributions and the reagent relative velocity distribution. The specific opacity functions are narrow functions of the impact parameter. The peak values decrease smoothly from approximately 4.5 Å for v=0 to 1.5 Å for v=18, indicating a strong correlation between impact parameter and product vibrational state such that Ba+HI collisions with small impact parameter produce BaI with large vibrational excitation.
• Hyperfine structure of the BaI<i>X</i> ²Σ⁺and<i>C</i> ²Π states
  作者：W. E. Ernst、J. Kändler、C. Noda、J. S. McKillop、R. N. Zare

  DOI：10.1063/1.450946

  日期：1986.10

  Optical-microwave double resonance measurements were carried out to find the hyperfine structure constants of the v=0 level of the BaI X 2Σ+ state. These were combined with sub-Doppler optical measurements of the BaI C 2Π–X 2Σ+(0,0) band in order to derive the hyperfine structure constants of the excited state. We have determined the following molecular constants (in MHz) where the numbers in parentheses represent one standard deviation in a least squares fit: for the BaI X 2Σ+ state, γ″=75.8501(33), b″=93.117(19), c″=52.170(54), and eQq″=−33.62(12), and for the BaI C 2Π state, a′=263(53), b′+c′=−430(212), d′=−66.7(1.4), and eQq′=−214(11). The Fermi contact interaction and the electric quadrupole coupling constants for both the BaI X and C states appear to arise from the distortion of closed-shell I− orbitals by the field of the Ba+ ion. In the BaI X state, the charge distribution on the Ba+ center is directed away from I− while in the C state toward I−.