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Orbital relaxation in the Rydberg series of the lithium atom. An excited state SCF calculation
Author(s) -
Chang TseChiang
Publication year - 1983
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540040415
Subject(s) - rydberg formula , excited state , atomic physics , rydberg atom , slater type orbital , sto ng basis sets , chemistry , atomic orbital , lithium atom , linear combination of atomic orbitals , hydrogen spectral series , rydberg matter , molecular orbital , hydrogen atom , rydberg constant , atom (system on chip) , molecular orbital theory , physics , quantum mechanics , ionization , molecule , ion , group (periodic table) , electron , computer science , embedded system
Self‐consistent‐field ( SCF ) calculations for a series of Rydberg states (1 s 2 ns ) 2 S of the Li atom are performed using the generalized Brillouin theorem (GBT) method. The calculated energy is a proper upper bound to the excited state energy. The SCF term values of the Rydberg states are almost the same as those of the frozen‐core approximation ones. The orbital behavior shows that the core is slightly expanded by the penetration of the Rydberg orbitals, and the higher Rydberg orbitals can be very well represented by the modified hydrogen‐like orbitals.