Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties |
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| Authors: | Vladimir Kellö Andrzej J. Sadlej |
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| Affiliation: | (1) Department of Theoretical Chemistry, Chemical Centre, University of Lund, Box 124, S-221 00 Und, Sweden;(2) Present address: Department of Physical Chemistry, Comenius University, Mlynska dolina, CS-84215 Bratislava, Czechoslovakia |
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| Abstract: | Summary The first-order polarized basis sets for the use in high-level-correlated investigations of molecular electric properties have been generated for Pb, Bi, Po, and At. The performance of the standard [10.17.14.5/13.11.8.2] and extended [20.17.14.9/13.11.8.4] basis sets has been examined in nonrelativistic and quasirelativistic calculations for atoms and simple closed-shell hydrides. The relativistic contributions to electric dipole properties of those systems have been evaluated by using the recently developed quasirelativistic scheme. The predicted dipole polarizability of At is in good agreement with the results of other relativistic calculations. The calculated quasirelativistic dipole moments of BiH3 (–0.499 a.u.), PoH2 (–0.207 a.u.), and AtH (+0.036 a.u.) involve a significant relativistic contribution which amounts to —0.230 a.u., –0.177 a.u., and –0.097 a.u., respectively. The basis set details append this paper. They are also available as a part of the basis set library of the MOLCAS system. |
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| Keywords: | Polarized basis sets Atomic dipole polarizabilities of Pb, Bi, Po, and At Molecular electric properties Dipole moments and polarizabilities of the fifth-row hydrides Relativistic contributions to atomic and molecular properties PbH4 BiH3 PoH2 AtH |
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