Electronic Structure with Rovibrationl and Dipole Moment Study of the NiO Molecule

• 作者: Khalil Badreddine Mahmoud Korek Nayla El-Kork
• 来源期刊: 现代物理(英文)
• 学科: 化学
• 关键词: ab INITIO CALCULATION NIO MOLECULE Potential Energy Curves Spectroscopic CONSTANTS DIPOLE Moment Rovibrational CALCULATION
• 年，卷（期）: 2012,（8）
• 页码范围: 839-849
• 页数: 11页
• 分类号: O6

摘要

The potential energy curves have been investigated for the 40 lowest electronic states in the 2s+1Λ(±)representation below 25000 cm-1 of the molecule NiO via CASSCF, MRCI (single and double excitation with Davidson correction) and CASPT2 methods. The harmonic frequency ωe , the internuclear distance re, the rotational constant Be, the electronic energy with respect to the ground state Te, and the permanent dipole moment μ have been calculated. 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 for the considered electronic states up to the vibration level v = 12. Eleven electronic states have been studied theoretically here for the first time. The comparison of these values to the theoretical and experimental results available in literature shows a very good agreement.