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Proceedings Paper

Adiabatic potential energy curves of Li2
Author(s): P. Jasik; J. E. Sienkiewicz
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Paper 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, 21Πu, 21Πg and 11Δg) and four triplet states (53Σ+u, 23Πu, 23Πg and 13Δu) 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.

Paper Details

Date Published: 1 June 2005
PDF: 6 pages
Proc. SPIE 5849, Fifth Workshop on Atomic and Molecular Physics, (1 June 2005); doi: 10.1117/12.629466
Show Author Affiliations
P. Jasik, Gdansk Univ. of Technology (Poland)
J. E. Sienkiewicz, Gdansk Univ. of Technology (Poland)

Published in SPIE Proceedings Vol. 5849:
Fifth Workshop on Atomic and Molecular Physics
Jerzy Kwela; Ryszard Drozdowski; Tomasz J. Wasowicz, Editor(s)

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