ISSN:
0040-5744
Schlagwort(e):
Key words: Argon
;
MCSCF
;
Linear response
;
Quadratic response
;
Properties
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Summary. Analytic equations of the multiconfigurational SCF (MCSCF) response theory are combined with the finite-field (FF) approach to compute static and frequency dependent electric and magnetic properties of the Argon atom. A complete active space (CAS SCF) function including the 3s, 3p, 3d, 4s and 4p orbitals in the active space and a large (17s 13p 7d 5f 3g) basis set are employed. This permits an accurate determination of various linear and non-linear response properties such as e.g. electric dipole polarisability and second hyperpolarisability, Verdet constant, magnetisability and second hyperpolarisability. The results, both for the static values and for the frequency dependence of these properties, compare well with other most recent experimental and theoretical data.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF01113537
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