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Combined CI ‐ HY studies of atomic states. IV. The four lowest 1 S and four lowest 1 P states of He and the lowest 1 S and 1 P states of H −1
Author(s) -
Sims James S.,
Hagstrom Stanley A.,
Rumble John R.
Publication year - 1976
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.560100514
Subject(s) - excited state , atomic physics , chemistry , basis (linear algebra) , term (time) , order (exchange) , ground state , physics , crystallography , quantum mechanics , mathematics , geometry , finance , economics
Combined CI ‐ HY method calculations are reported for the ground and first three excited S states of He with an error on the order of 10 −7 a.u. within the same 120‐term basis. For He 1 P , the four lowest states are obtained with an error ≤2 × 10 −6 a.u. within the same 102‐term basis. H −1 S and 1 P states are also treated by the same CI ‐ HY technique. The utility of an spd Slater‐type orbital, r ij v , v = 0, 1 basis is investigated, with indications that it might be an excellent basis for states of first row atoms.