In:
The Journal of Chemical Physics, AIP Publishing, Vol. 134, No. 12 ( 2011-03-28)
Abstract:
Variational calculations have been carried out for the ground states of several members of the beryllium isoelectronic series using a standard Hylleraas approach involving Slater-type basis functions. The species examined are Li−, Be, B+, C2+, N3+, O4+, F5+, and Ne6+. For each species, the nonrelativistic energy, the electronic density at the nucleus, the expectation value 〈∇i·∇j〉, the moments $\langle r_i^n \rangle$⟨rin⟩ for n = −1, 1, 2, and 3, and $\langle r_{ij}^n \rangle$⟨rijn⟩ for n = −1, 1, and 2, are reported. With relatively compact basis sets, the ground state energies are obtained with uncertainties ranging from 50 parts per million to just under 4 parts per million.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
2011
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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