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Coupled Hartree-Fock calculation of static dipole polarizations of open-shell ions (1977)

Roy, H. P. ; Gupta, A. ; Mukherjee, P. K.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 12 (1977), S. 1-9

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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: In this paper static dipole polarizabilities and shielding factors of 3p open-shell atomic systems from A1 to C1 are presented using coupled Hartree-Fock theory in the Roothaan scheme. The calculation was made for the ground as well as for some valence excited states of the ions. A variational approach was adopted to obtain the polarizability values and the results are compared with the existing data wherever possible. The shielding factor values are in good agreement with the theoretical N/Z ratio.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560120102

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