Nonrelativistic energies for the Be atom: Double-linked Hylleraas-CI calculation
1998; Wiley; Volume: 66; Issue: 3 Linguagem: Inglês
10.1002/(sici)1097-461x(1998)66
ISSN1097-461X
AutoresGeorg B�sse, Heinz Kleindienst, Arne L�chow,
Tópico(s)Molecular Spectroscopy and Structure
ResumoInternational Journal of Quantum ChemistryVolume 66, Issue 3 p. 241-247 Properties, Dynamics, and Electronic Structure of Atoms and MoleculesFull Access Nonrelativistic energies for the Be atom: Double-linked Hylleraas–CI calculation Georg Büsse, Georg Büsse Institut für Physikalische Chemie I, Heinrich-Heine-Universität Düsseldorf, 40225 Düsseldorf, GermanySearch for more papers by this authorHeinz Kleindienst, Corresponding Author Heinz Kleindienst Institut für Physikalische Chemie I, Heinrich-Heine-Universität Düsseldorf, 40225 Düsseldorf, GermanyInstitut für Physikalische Chemie I, Heinrich-Heine-Universität Düsseldorf, 40225 Düsseldorf, GermanySearch for more papers by this authorArne Lüchow, Arne Lüchow Institut für Physikalische Chemie I, Heinrich-Heine-Universität Düsseldorf, 40225 Düsseldorf, GermanySearch for more papers by this author Georg Büsse, Georg Büsse Institut für Physikalische Chemie I, Heinrich-Heine-Universität Düsseldorf, 40225 Düsseldorf, GermanySearch for more papers by this authorHeinz Kleindienst, Corresponding Author Heinz Kleindienst Institut für Physikalische Chemie I, Heinrich-Heine-Universität Düsseldorf, 40225 Düsseldorf, GermanyInstitut für Physikalische Chemie I, Heinrich-Heine-Universität Düsseldorf, 40225 Düsseldorf, GermanySearch for more papers by this authorArne Lüchow, Arne Lüchow Institut für Physikalische Chemie I, Heinrich-Heine-Universität Düsseldorf, 40225 Düsseldorf, GermanySearch for more papers by this author First published: 06 December 1998 https://doi.org/10.1002/(SICI)1097-461X(1998)66:3 3.0.CO;2-VCitations: 40AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onEmailFacebookTwitterLinkedInRedditWechat Abstract Hylleraas–configuration interaction (CI) calculations have been carried out with double-linked basis sets for the Be atom. Our best upper bound for the 1S ground state is E0 = −14.6673547Eh. Furthermore, upper bounds for the two lowest excited 1S states have been calculated. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 66: 241–247, 1998 References 1 C. L. Pekeris, Phys. Rev. 112, 1649 (1958). 2 H. Kleindienst and R. Emrich, Int. J. Quant. Chem. 37, 257 (1990). 3 G. W. F. Drake and Z.-C. Yan, Chem. Phys. Lett. 229, 486 (1994). 4 A. J. Thakkar and T. Koga, Phys. Rev. A 50, 854 (1994). 5 A. Lüuchow and H. Kleindienst, Int. J. Quant. Chem. 51, 211 (1994). 6 Z.-C. Yan and G. W. F. Drake, Phys. Rev. A 52, 3711 (1995). 7 C. F. Bunge, Phys. Rev. A 14, 1965 (1976). 8 G. Büsse and H. Kleindienst, Phys. Rev. A 51, 5019 (1995). 9 J. Komasa, W. Cencek, J. Rychlewski, Phys. Rev. A 52, 4500 (1995). 10 H. Kleindienst and A. Lüchow, Int. J. Quant. Chem. 45, 87 (1993). 11 H. Kleindienst, G. Büsse, A. Luchow, Int. J. Quant. Chem. 53, 575 (1995). 12 A. A. Frost, Theoret. Chim. Acta 1, 36 (1962). 13 J. F. Perkins, J. Chem. Phys. 48, 1985 (1968). 14 J. S. Sims and S. A. Hagstrom, J. Chem. Phys. 55, 4699 (1971). 15 A. R. Edmonds, Angular Momentum in Quantum Mechanics (Princeton University Press, Princeton, NJ, 1960). 16 E. W. Hobson, Theory of Spherical and Ellipsoidal Harmonics (Cambridge University Press, London, 1931, p. 87. 17 H. James and A. Coolidge, Phys. Rev. 49, 688 (1936). 18 D. Levin, Int. J. Comp. Math. 3, 371 (1973). 19 G. Büsse, Dissertation, Dusseldorf, 1997. 20 A. Lüchow and H. Kleindienst, Comput. Chem. 17, 61 (1993). 21 D. K. McKenzie and G. W. F. Drake, Phys. Rev. A44 R6973 (1991). 22 W. Cencek and J. Rychlewski, J. Chem. Phys. 98, 1252 (1993). 23 J. S. Sims and S. A. Hagstrom, Phys. Rev. A 4, 908 (1971). 24 J. S. Sims and S. A. Hagstrom, Int. J. Quant. Chem. 9, 149 (1975). Citing Literature Volume66, Issue31998Pages 241-247 ReferencesRelatedInformation
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