ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Static dipole polarizabilities and shielding factors for the 2p 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.
Additional Material:
1 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560080111
