A variational algebraic method used to study the full vibrational spectra and dissociation energies of some specific diatomic systems

详细信息    查看全文

• 作者：Yi Zhang ; Weiguo Sun ; Jia Fu ; Qunchao Fan ; Jie Ma ; Liantuan Xiao ; Suotang Jia ; Hao Feng ; Huidong Li
• 关键词：Vibrational level ; Dissociation energy ; Algebraic method ; Error amplification ; Variation
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：3 January, 2014
• 年：2014
• 卷：117
• 期：Complete
• 页码：442-448
• 全文大小：336 K

文摘

The algebraic method (AM) proposed by Sun et al. is improved to be a variational AM (VAM) to offset the possible experimental errors and to adapt to the individual energy expansion nature of different molecular systems. The VAM is used to study the full vibrational spectra {E_蠀} and the dissociation energies D_e of ⁴HeH⁺-X¹危⁺, ⁷Li₂-1³螖_g, Na₂-C¹螤_u, NaK-7¹螤, Cs₂-B¹螤_u and ⁷⁹Br₂-尾1_g(³P₂) diatomic electronic states. The results not only precisely reproduce all known experimental vibrational energies, but also predict correct dissociation energies and all unknown high-lying levels that may not be given by the original AM or other numerical methods or experimental methods. The analyses and the skill suggested here might be useful for other numerical simulations and theoretical fittings using known data that may carry inevitable errors.