Calculation of the dipole hyperpolarizability of atoms with closed and open shells by the Hartree-Fock-Roothaan method

Calculation of the dipole hyperpolarizability of atoms with closed and open shells by the Hartree-Fock-Roothaan method

The Hartree-Fock-Roothaan method is extended to the calculation of the hyperpolarizability of atoms. The static polarizability and hyperpolarizability of some atoms with closed and open shells are calculated using an optimized basis set of Slater-type atomic orbitals.

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Veröffentlicht in:Journal of applied spectroscopy 2008, Vol.75 (1), p.1-9
Hauptverfasser: Malykhanov, Yu. B., Eremkin, I. N., Begeeva, S. A.
Format: Artikel
Sprache:eng
Schlagworte:
Analytical Chemistry
Atomic/Molecular Structure and Spectra
Physics
Physics and Astronomy
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Beschreibung
Zusammenfassung:The Hartree-Fock-Roothaan method is extended to the calculation of the hyperpolarizability of atoms. The static polarizability and hyperpolarizability of some atoms with closed and open shells are calculated using an optimized basis set of Slater-type atomic orbitals.
ISSN:0021-9037
1573-8647
DOI:10.1007/s10812-008-9020-y