State of the art for ab initio vs empirical potentials for predicting 6e^- excited state molecular energies: Application to Li₂(b,1³Π_u)

2015/08/28 by Nikesh S. Dattani, Dattani, Nikesh S., Robert J. Le Roy +1
Physics and Astronomy · #80A05 #81-08 #81V10 #81V45 #81V55 #85A99 #Advanced Chemical Physics Studies #Atomic Physics (physics.atom-ph) #Atomic and Molecular Physics #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #J.2 #Quantum Chromodynamics and Particle Interactions #Quantum Physics (quant-ph) #Solar and Stellar Astrophysics (astro-ph.SR)

paper · pdf · doi:10.48550/arxiv.1508.07184

openalex publication_date 2015/08/28 · openalex created_date 2024/04/11 · openalex updated_date 2026/07/28

Abstract

We build the first analytic empirical potential for the most deeply bound Li₂ state: b(1³Π_u). Our potential is based on experimental energy transitions covering v=0-34, and very high precision theoretical long-range constants. It provides high accuracy predictions up to v=100 which pave the way for high-precision long-range measurements, and hopefully an eventual resolution of the age old discrepancy between experiment and theory for the Li(2²S)+Li(2²P) C₃ value. State of the art ab initio calculations predict vibrational energy spacings that are all in at most 0.8 cm^-1 disagreement with the empirical potential.

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