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Coupled Hartree Fock calculation of static dipole polarizabilities and shielding factors of open shell systems

✍ Scribed by A. Gupta; A. K. Bhattacharya; P. K. Mukherjee

Publisher
John Wiley and Sons
Year
1974
Tongue
English
Weight
442 KB
Volume
8
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

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.

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