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Nonrelativistic energies for the Be atom: Double‐linked Hylleraas–CI calculation
Author(s) -
Büsse Georg,
Kleindienst Heinz,
Lüchow Arne
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)66:3<241::aid-qua5>3.0.co;2-v
Subject(s) - excited state , atom (system on chip) , atomic physics , ground state , bound state , state (computer science) , basis (linear algebra) , chemistry , configuration interaction , physics , quantum mechanics , mathematics , algorithm , computer science , geometry , embedded system
Hylleraas–configuration interaction (CI) calculations have been carried out with double‐linked basis sets for the Be atom. Our best upper bound for the 1 S ground state is E 0 = −14.6673547 E h . Furthermore, upper bounds for the two lowest excited 1 S states have been calculated. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 66 : 241–247, 1998