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Coupled Hartree Fock calculation of static dipole polarizabilities and shielding factors of open shell systems
Author(s) -
Gupta A.,
Bhattacharya A. K.,
Mukherjee P. K.
Publication year - 1974
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.560080111
Subject(s) - open shell , hartree–fock method , electromagnetic shielding , dipole , formalism (music) , excited state , atomic physics , valence (chemistry) , chemistry , physics , quantum mechanics , art , musical , visual arts
Static dipole polarizabilities and shielding factors for the 2 p open shell atomic systems are presented using coupled Hartree Fock theory in the framework of the Roothaan formalism. Calculations have been performed for the ground as well as for some valence excited states. A variational approach has been adopted for the determination of the first‐order perturbed functions. The results are compared with those obtained from the correlated calculations and other techniques. The shielding factor values are in excellent agreement with the theoretical N / Z ratio.