期刊
MOLECULAR PHYSICS
卷 117, 期 13, 页码 1663-1672出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2018.1554195
关键词
Ab initio; potential energy surface; dissociation; spectroscopy
资金
- Russian Fund for Basic Research (RFBR) [18-02-00705]
- European Union [701962]
- Marie Curie Actions (MSCA) [701962] Funding Source: Marie Curie Actions (MSCA)
A globally correct potential energy surface (PES) for the molecular ion is presented. The Born-Oppenheimer (BO) ab initiogrid points of Pavanello etal. [J. Chem. Phys.136, 184303 (2012)] are refitted as BOPES75K, which reproduces the energies below dissociation with a root mean square deviation of 0.05cm(-1); points between dissociation and 75,000cm(-1)are reproduced with the average accuracy of a few wavenumbers. The new PES75K+ potential combines BOPES75K with adiabatic, relativistic and quantum electrodynamics (QED) surfaces to provide the most accurate representation of the global potential to date, overcoming the limitations on previous high accuracy PESs near and above dissociation. PES75K+ can be used to provide predictions of bound rovibrational energy levels with an accuracy of approaching 0.1cm(-1). Calculation of rovibrational energy levels within PES75K+ suggests that the non-adiabatic correction remains a limiting factor. The PES is also constructed to give the correct asymptotic limit making it suitable for use in studies of the prototypical chemical reaction. An improved dissociation energy for is derived as cm(-1). [GRAPHICS] .
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据