Variational upper bounds for low-lying states of lithium

We present improved calculations of variational energy eigenvalues for the 1s{sup 2}2s {sup 2}S, 1s{sup 2}3s {sup 2}S, and 1s{sup 2}2p {sup 2}P states of lithium using basis sets with up to 30 224 terms in Hylleraas coordinates. The nonrelativistic energies for infinite nuclear mass are -7.478 060 3...

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Veröffentlicht in:Physical review. A, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2011-03, Vol.83 (3), Article 034503
Hauptverfasser: Wang, L. M., Yan, Z.-C., Qiao, H. X., Drake, G. W. F.
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Sprache:eng
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Zusammenfassung:We present improved calculations of variational energy eigenvalues for the 1s{sup 2}2s {sup 2}S, 1s{sup 2}3s {sup 2}S, and 1s{sup 2}2p {sup 2}P states of lithium using basis sets with up to 30 224 terms in Hylleraas coordinates. The nonrelativistic energies for infinite nuclear mass are -7.478 060 323 910 143 7(45) a.u. for 1s{sup 2}2s {sup 2}S, -7.354 098 421 444 316 4(32) a.u. for 1s{sup 2}3s {sup 2}S, and -7.410 156 532 651 6(5) a.u. for 1s{sup 2}2p {sup 2}P, which represent the most accurate variational upper bounds to date. An important advantage of the basis sets with multiple distance scales is their exceptional numerical stability.
ISSN:1050-2947
1094-1622
DOI:10.1103/PhysRevA.83.034503