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Coupled hartree–fock calculation of static and shielding factors for open shell atomic systems
Author(s) -
Gupta A.,
Roy H. P.,
Mukherjee P. K.
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.560090102
Subject(s) - open shell , quadrupole , electromagnetic shielding , hartree–fock method , atomic physics , ion , excited state , formalism (music) , valence (chemistry) , chemistry , physics , quantum mechanics , art , musical , visual arts
Abstract In this paper a calculation of the static quadrupole polarizabilities and the shielding factors of the atoms and ions of the 2 p open shell systems is presented. A fully coupled Hartree–Fock method using the Roothaan formalism is adopted. Calculations have been done for the ground as well as for some valence excited states. An antishielding effect is observed for all the atoms and ions under study.