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Configuration interaction calculations of the ionic states of LiH, Li 2 and LiF: a comparison of different approximations

1986; IOP Publishing; Volume: 19; Issue: 7 Linguagem: Inglês

10.1088/0022-3700/19/7/009

1747-3721

P. Decleva, A. Lisini,

Inorganic Fluorides and Related Compounds

A comparison between the results of different configuration interaction excitation levels, up to SDTQ/4h-3p for the ground and ionised states, has been performed on LiH and Li2. Strong correlation effects are found in the latter molecule. The qualitative relevance of the lowest approximation, 1 det/2h-1p, is pointed out as well as its limitations. Such a calculation on LiF shows the absence of similar effects. Available experimental data are discussed in the context of the present results.