Theoretical Calculation of the Low-Lying Electronic States of the Molecule PbO

• 作者: Diana Kaeen Mahmoud Korek Ramadan Awad Saleh Nabhan Abdulal
• 来源期刊: 现代物理(英文)
• 学科: 化学
• 关键词: Ab INITIO CALCULATION PBO MOLECULE Potential Energy Curves Spectroscopic Constants Dipole Moment Rovibrational CALCULATION
• 年，卷（期）: xdwlyw_2015,（8）
• 页码范围: 1171-1183
• 页数: 13页
• 分类号: O6

摘要

The potential energy curves of the lowest 20 electronic states in the representation 2s+1Λ(±) of the molecule PbO have been investigated via ab initio CASSCF and MRCI (single and double excitations with Davidson correction) calculations. The spectroscopic constants such as vibrational harmonic frequency ωe, the internuclear distance at equilibrium Re, the rotational constant Be, and the electronic transition energy Te with respect to the ground state have been calculated along with the permanent dipole moment for the different bound investigated electronic states. By using the canonical functions approach, the eigenvalues Ev, the rotational constant Bv and the abscissas of the turning points Rmin and Rmax have been calculated. The comparison of these values with those available in the literature shows a very good agreement.