Adiabatic potential energy curves of Li2

P. Jasik; J. E. Sienkiewicz

doi:10.1117/12.629466

1 June 2005 Adiabatic potential energy curves of Li₂

P. Jasik, J. E. Sienkiewicz

Proceedings Volume 5849, Fifth Workshop on Atomic and Molecular Physics; (2005) https://doi.org/10.1117/12.629466
Event: Fifth Workshop on Atomic and Molecular Physics, 2004, Jurata, Poland

Abstract

Adiabatic potential energy curves for twenty six low-lying electronic states of Li₂ dimer have been computed in the large range of internuclear distances (3.2 a₀ ≤ R ≤ 80 a₀). Four singlet states (4¹Σ⁺_u, 2¹Π_u, 2¹Π_g and 1¹Δ_g) and four triplet states (5³Σ⁺_u, 2³Π_u, 2³Π_g and 1³Δ_u) and are presented for the first time. In the calculations the complete-active-space multi-configuration self-consistent-field (CASSCF) method has been used. The core-polarization potential (CPP) has been also added to the hamiltonian. A good agreement with previous theoretical and experimental results has been obtained.

Citation Download Citation

P. Jasik and J. E. Sienkiewicz "Adiabatic potential energy curves of Li₂", Proc. SPIE 5849, Fifth Workshop on Atomic and Molecular Physics, (1 June 2005); https://doi.org/10.1117/12.629466

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