Barium;lithium | 12047-19-7

• 分子结构分类: 无机化合物 - 均相金属化合物 - 金属间碱土金属化合物
• 英文名称: Barium;lithium
• 英文别名: barium;lithium
• CAS: 12047-19-7
• 化学式: BaLi
• 分子量: 144.271
• InChiKey: YSZKOFNTXPLTCU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.76
• 重原子数：
  2
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  lithium 、 barium 以 gaseous matrix 为溶剂， 生成 Barium;lithium
  参考文献：
  名称：

  Electronic structure of BaLi. II. First observation of the Ba^6,7Li spectrum: Analysis of the (2)²Π→X ²Σ⁺ system

  摘要：

  The thermal emission at high temperature (1100 °C) of BaLi has been analyzed spectroscopically at high resolution with a Fourier transform spectrometer. Molecular emission in the infrared region is observed and is ascribed to a transition from the (2)2Π state towards the ground state X 2Σ+ of BaLi. These states (among several others) have been predicted from ab initio calculations [see part I, A. R. Allouche and M. Aubert-Frécon, J. Chem. Phys. 100, 938 (1994)]. Very good agreement is observed between theoretical predictions and experiment for the energy of the (2)2Π state and spectroscopic constants of both states. Both isotopic species Ba7Li and Ba6Li have been investigated and molecular parameters are derived from the analysis of the (2)2Π→X 2Σ+(0,0) band (the one analyzable band). No irregularities appear in the rotational structure.

  DOI：

  10.1063/1.466576