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MCSCF calculation of the frequency‐dependent hyperpolarizability of the lithium atom
Author(s) -
Jaszuński Michał,
Rizzo Antonio
Publication year - 1996
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/(sici)1097-461x(1996)60:1<487::aid-qua47>3.0.co;2-6
Subject(s) - hyperpolarizability , lithium (medication) , dipole , lithium atom , chemistry , atom (system on chip) , wave function , atomic physics , dispersion (optics) , computational chemistry , molecular physics , polarizability , physics , quantum mechanics , molecule , ion , medicine , organic chemistry , computer science , embedded system , ionization , endocrinology
The second electric dipole hyperpolarizability of the lithium atom is calculated using a series of multiconfiguration SCF wave functions with an increasing number of active space orbitals. In agreement with other recent calculations, we find a very large correlation correction to the hyperpolarizability. We analyze the frequency dependence of the dc Kerr hyperpolarizability γ K (o) = γ (− o o, 0, 0) and observe very significant dispersion effects. © 1996 John Wiley & Sons, Inc.