ISSN:
0040-5744
Keywords:
Key words: Polarized basis sets
;
Electric dipole polarizabilities of Zn
;
Cd
;
Hg
;
and their positive ions
;
Electron correlation effects on atomic properties
;
Relativistic effects on atomic properties
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary. The first-order polarized basis sets are generated for Zn, Cd, and Hg and their performance is tested in high-level-correlated calculations of electric dipole polarizabilities of these atoms. The present results calculated at the level of the non-relativistic CCSD(T) approximation with 12 explicitly correlated electrons are: 40.4 a.u. for Zn, 56.3 a.u. for Cd, and 58.0 a.u. for Hg. Upon including the relativistic and electron correlation–relativistic corrections within the quasirelativistic scheme based on the mass–velocity and Darwin terms these values are reduced to 37.9 a.u., 47.6 and 31.8 a.u., respectively. The derived polarized basis sets have been also used for the evaluation of the dipole polarizability of singly and doubly positive ions of the group IIb elements and are recommended for calculations of interaction energies and interaction-induced electric properties in both neutral and charged systems.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01133080
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