Electronic Structure of the Cesium Oxide Molecule CsO

• 作者: Diana Kaeen Mahmoud Korek Saleh Nabhan Abdulal
• 来源期刊: 现代物理(英文)
• 学科: 化学
• 关键词: ab INITIO Calculation CSO MOLECULE Potential Energy CURVES Spectroscopic CONSTANTS
• 年，卷（期）: 2015,（13）
• 页码范围: 1889-1894
• 页数: 6页
• 分类号: O6

摘要

Adiabatic potential energy curves of 12 doublet and quartet lowest spinless electronic states of the molecule CsO have been investigated via ab initio CASSCF and MRCI (doublet and quartet 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 of the ground and the excited electronic states have been calculated by fitting the energy values around the equilibrium position to a polynomial in terms of the internuclear distance. The comparison of these values to those available in the literature shows a good agreement.