Accurate calculation of the potential energy curve and spectroscopic parameters of X2Σ+state of 12Mg1H

• 作者: 丁大军 伍冬兰 谢安东 谭彬 闫冰
• 来源期刊: 中国物理B（英文版）
• 关键词: multi-reference configuration interaction potential energy curve analytical potential energy func-tion spectroscopic parameters
• 年，卷（期）: 2015,（4）
• 页码范围: 043401-1-043401-5
• 页数: 1页
• 语种: 英文
• DOI: 10.1088/1674-1056/24/4/043401

摘要

High level calculations on the ground state of 12Mg1H molecule have been performed using multi-reference config-uration interaction (MRCI) method with the Davidson modification. The core–valence correlation and scalar relativistic corrections are included into the present calculations at the same time. The potential energy curve (PEC) of the ground state, all of the vibrational levels and spectroscopic parameters are fitted. The results show that the levels and spectroscopic parameters are in good agreement with the available experimental data. The analytical potential energy function (APEF) is also deduced from the calculated PEC using the Murrell–Sorbie (M–S) potential function. The present results can provide a helpful reference for the future spectroscopic experiments or dynamical calculations of the molecule.