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Excited states of Na and Al iso‐electronic ions: Symmetry adapted cluster–configuration interaction study
Author(s) -
Das A. K.,
Ehara M.,
Nakatsuji H.
Publication year - 2001
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.10037
Subject(s) - excited state , rydberg formula , configuration interaction , atomic physics , ion , chemistry , principal quantum number , valence (chemistry) , cluster (spacecraft) , symmetry (geometry) , physics , quantum , ionization , quantum mechanics , mathematics , organic chemistry , quantum dissipation , programming language , computer science , geometry
The Rydberg excited levels of s, p, d, and f symmetries are studied up to principal quantum number n =5 for the first eight members of the Na iso‐electronic sequence (Na to Ar 7+ ) and for the first six members of the Al iso‐electronic sequence (Al to Ar 5+ ) by the symmetry adapted cluster–configuration interaction (SAC–CI) method. The valence Slater‐type orbital (STO) basis sets of Clementi et al. and the optimized Rydberg STO functions are used by the STO‐6G expansion method. The calculated transition energies agree well with the experimental values wherever available. The results for the 4f level of S 3+ and for the 5s, 4p, 5p, and 4f levels of Cl 4+ and Ar 5+ are predicted for the first time. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001