Variational upper bounds for low-lying states of lithium

Journal Article · Tue Mar 15 00:00:00 EDT 2011 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.83.034503· OSTI ID:21541404

Wang, L M; Qiao, H X ^[1]; Yan, Z -C ^[1]; Drake, G W. F. ^[2]

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1. Department of Physics, Wuhan University, Wuhan 430072 (China)
2. Department of Physics, University of Windsor, Windsor, Ontario N9B 3P4 (Canada)

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.

• OSTI ID: 21541404
• Journal Information: Physical Review. A, Vol. 83, Issue 3; Other Information: DOI: 10.1103/PhysRevA.83.034503; (c) 2011 American Institute of Physics; ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
EIGENVALUES
HYLLERAAS COORDINATES
LITHIUM
MASS
P STATES
S STATES
STABILITY
VARIATIONAL METHODS
ALKALI METALS
CALCULATION METHODS
COORDINATES
ELEMENTS
ENERGY LEVELS
METALS