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Combined CI – HY studies of atomic states. II. Compact wave functions for the be ground state
Author(s) -
Sims James S.,
Hagstrom Stanley A.
Publication year - 1975
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/qua.560090115
Subject(s) - energy (signal processing) , ground state , function (biology) , physics , term (time) , wave function , state (computer science) , atomic physics , mathematics , quantum mechanics , algorithm , evolutionary biology , biology
Combined CI – HY method techniques have been employed in obtaining a 57‐term CI – HY wave function with an energy of −14.66632 a.u. A method due to Brown has been adopted for obtaining this wave function and various shorter expansions. A 44‐term expansion with an energy of −14.66606 a.u. is analyzed in terms of various pair effects, and qualitative arguments are presented for understanding these effects.