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Precision calculations of atoms with few valence electrons
Author(s) -
Kozlov M. G.
Publication year - 2004
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.20127
Subject(s) - core electron , valence (chemistry) , valence electron , hamiltonian (control theory) , electron , atomic physics , core charge , eigenvalues and eigenvectors , atom (system on chip) , physics , chemistry , quantum mechanics , mathematics , mathematical optimization , computer science , embedded system
We discuss the possibility of using pair equations for the construction of the effective Hamiltonian H eff for valence electrons of an atom. The low‐energy part of atomic spectrum is found by solving the eigenvalue problem for H eff . In this way it is possible to account efficiently for the valence–valence and core–valence correlations. We tested this method on a toy model of a four‐electron atom with the core 1 s 2 . The spectrum obtained with H eff for two valence electrons is in perfect agreement with the full configuration interaction for all four electrons. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004