ISSN:
1432-2234
Keywords:
Polarized basis sets
;
Molecular electric properties
;
Atomic polarizabilities of Ge, As, Se, and Br
;
Dipole moments and polarizabilities of the third-row atom hydrides
;
Basis set polarization approach
;
Core polarization effects for the third-row elements
;
Relativistic effects for the third-row elements
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary The basis set polarization method is used to derive the first-order polarized basis sets for Ge through Br for calculations of atomic and molecular electric properties. The performance of the [15.12.9/9.7.4] GTO/CGTO basis sets generated in this study is verified in calculations of atomic dipole polarizabilities and dipole moments and polarizabilities of the third-row atom hydrides. Whenever accurate reference data are available for comparison, the excellent performance of the derived first-order polarized basis sets is demonstrated. The role of the core polarization and relativistic contributions to atomic and molecular is also investigated. The detailed basis set data for Ge through Br are given in Appendix.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113377
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