ISSN:
1432-2234
Keywords:
Polarized basis sets
;
Relativistic effects
;
Douglas-Kroll no-pair approximation
;
Dipole polarizabilities of Zn, Cd, Hg — Dipole moments of CuH, AgH, and AuH
;
Polarizabilities of atomic ions: Cu+, Ag+, Zn2+, Cd2+, Hg2+
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary The technique developed earlier for the generation of the so-called first-order polarized basis sets for accurate non-relativistic calculations of molecular electric properties is used to obtain similar basis sets suitable for calculations in the Douglas-Kroll no-pair approximation. The corresponding (relativistic) basis sets are devised for atoms of the Groups Ib and IIb of the periodic table and tested in calculations of atomic polarizabilities and dipole moments of the coinage metal hydrides. Excellent performance of these basis sets has been found in the case of molecular calculations.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00194934
Permalink