barium fluoride | 13966-70-6

• 分子结构分类: 无机化合物 - 均质非金属化合物 - 其他非金属卤化物
• 英文名称: barium fluoride
• CAS: 13966-70-6
• 化学式: BaF
• 分子量: 156.328
• InChiKey: RDLVQTQTJGYCOV-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.04
• 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：

  Barium--fluoromethane (1/1) 以 gas 为溶剂， 生成 barium fluoride
  参考文献：
  名称：

  Excitation laser fluence effects on the Ba⋯FCH3+hν→BaF+CH3 intracluster reaction

  摘要：

  DOI：

  10.1016/s0009-2614(01)01481-6

文献信息

• Rotational spectrum and hyperfine structure of the 2Σ radicals BaF and BaCl
  作者：Ch. Ryzlewicz、H.-U. Schütze-Pahlmann、J. Hoeft、T. Törring

  DOI：10.1016/0301-0104(82)85045-3

  日期：1982.10

  Microwave rotational spectra have been measured for BaF and BaCl. Precise Dunham coefficients Yik and spin—rotation parameters γik are derived from this first rotational analysis for the BaCl molecule. Hyperfine structure has been measured for the isotopes 137Ba19F and 137Ba35Cl in which coupling of two nuclei has to be considered. Matrix elements for calculation of energy levels and relative intensities

  已经测量了BaF和BaCl的微波旋转光谱。精确的邓纳姆系数Y ik和自旋旋转参数γik从对BaCl分子的第一次旋转分析中得出。已经测量了同位素137 Ba 19 F和137 Ba 35 Cl的超精细结构，其中必须考虑两个原子核的耦合。文中给出了用于计算能级和相对强度的矩阵元素。测得的hfs耦合常数为：b（137 Ba）= 2301（9）MHz，c（137 Ba）= 75（6）MHz，eqQ（137Ba）= −117（12）MHz，b（19 F）= 60（6）MHz。将这些第II组一卤化物中金属hfs耦合常数的第一气相测量值与先前的基质ESR数据以及游离B +离子中的hfs分裂因子A和B进行比较，可得出有关封闭Ba壳极化和6s-6p-5d杂交的信息未成对电子的，由于F的场-离子。
• Hyperfine structure and electric dipole moment of BaF <i>X</i> ²Σ⁺
  作者：W. E. Ernst、J. Kändler、T. Törring

  DOI：10.1063/1.449961

  日期：1986.5

  Molecular-beam laser-microwave double-resonance spectroscopy was applied to study rotational transitions in the X 2Σ+, v=0 state of BaF at high resolution. From the analysis of the fluorine hyperfine structure (hfs) the magnetic hfs parameters were determined as b=63.509 (32) MHz and c=8.224 (58) MHz (statistical standard deviation in parentheses). Additional Stark effect measurements yielded and electric dipole moment μ=3.170(3) D. The magnetic hfs is interpreted as an effect of fluorine electron spin polarization. Mixing coefficients for Ba+ hybridization are estimated and compared with the charge distribution derived from the measured dipole moment in terms of an ionic bonding model.
• Effect of reagent translation on the dynamics of the exothermic reaction Ba+HF
  作者：Arunava Gupta、David S. Perry、Richard N. Zare

  DOI：10.1063/1.439082

  日期：1980.6

  The Ba+HF (v=0)→BaF+H reaction has been studied as a function of relative collision energy (3–13 kcal/mole) using a crossed beam geometry in which a seeded HF beam intersects a thermal Ba beam. The vibrational and rotational distributions of the BaF product are determined from computer simulations of its excitation spectrum. The reaction cross section is found to have a low threshold (∼1 kcal/mole). With increasing collision energy the cross section increases to a maximum in the range of 6–8 kcal/mole. An upper bound of 15 Å2 is placed on the absolute value of the reaction cross section. The fraction f ′ of energy appearing in translation, rotation, or vibration of the products is roughly constant over the range of collision energies studied with nearly half going into product translation and the remainder being divided nearly equally between product rotation and vibration. However, while &lt;f ′rot≳ increases slowly with collision energy, &lt;f ′vib≳ first rises then falls and &lt;f ′trans≳ first falls then rises, the crossover occuring at collision energies for which the reaction cross section reaches its maximum. The fractional energy disposal in the different product modes is qualitatively consistent with the calculations of phase space theory, but the detailed behavior cannot be matched. However, the product rotational distribution observed for each vibrational level agrees closely with the predictions of this model, which is a consequence of the kinematic constraint for this mass combination. The Ba+HF reaction as a function of collision energy shows both similarities and differences with the corresponding studies for Ba+HCl and Ba+HBr. Possible explanations for this contrasting behavior are presented.