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Title: Variational upper bounds for low-lying states of lithium

Abstract

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.

Authors:
;  [1];  [1];  [2]
  1. Department of Physics, Wuhan University, Wuhan 430072 (China)
  2. Department of Physics, University of Windsor, Windsor, Ontario N9B 3P4 (Canada)
Publication Date:
OSTI Identifier:
21541404
Resource Type:
Journal Article
Journal Name:
Physical Review. A
Additional Journal Information:
Journal Volume: 83; Journal Issue: 3; Other Information: DOI: 10.1103/PhysRevA.83.034503; (c) 2011 American Institute of Physics; Journal ID: ISSN 1050-2947
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Wang, L M, Qiao, H X, Yan, Z -C, Department of Physics, University of New Brunswick, Fredericton, New Brunswick E3B 5A3, and Drake, G W. F. Variational upper bounds for low-lying states of lithium. United States: N. p., 2011. Web. doi:10.1103/PHYSREVA.83.034503.
Wang, L M, Qiao, H X, Yan, Z -C, Department of Physics, University of New Brunswick, Fredericton, New Brunswick E3B 5A3, & Drake, G W. F. Variational upper bounds for low-lying states of lithium. United States. https://doi.org/10.1103/PHYSREVA.83.034503
Wang, L M, Qiao, H X, Yan, Z -C, Department of Physics, University of New Brunswick, Fredericton, New Brunswick E3B 5A3, and Drake, G W. F. 2011. "Variational upper bounds for low-lying states of lithium". United States. https://doi.org/10.1103/PHYSREVA.83.034503.
@article{osti_21541404,
title = {Variational upper bounds for low-lying states of lithium},
author = {Wang, L M and Qiao, H X and Yan, Z -C and Department of Physics, University of New Brunswick, Fredericton, New Brunswick E3B 5A3 and Drake, G W. F.},
abstractNote = {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.},
doi = {10.1103/PHYSREVA.83.034503},
url = {https://www.osti.gov/biblio/21541404}, journal = {Physical Review. A},
issn = {1050-2947},
number = 3,
volume = 83,
place = {United States},
year = {Tue Mar 15 00:00:00 EDT 2011},
month = {Tue Mar 15 00:00:00 EDT 2011}
}