ABINITIO RELATIVISTIC EFFECTIVE POTENTIALS WITH SPIN-ORBIT OPERATORS .6. FR THROUGH PU

被引:163
作者
ERMLER, WC
ROSS, RB
CHRISTIANSEN, PA
机构
[1] STEVENS INST TECHNOL LIB,DEPT CHEM,HOBOKEN,NJ 07030
[2] PPG IND INC,COATINGS & RESINS RES CTR,ALLISON PK,PA 15101
[3] CLARKSON UNIV,DEPT CHEM,POTSDAM,NY 13676
关键词
D O I
10.1002/qua.560400611
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Ab initio averaged relativistic effective core potentials (AREP), Spin-orbit (so) operators, and valence basis sets are reported for the elements Fr through Pu in the form of expansions in Gaussian-type functions. Gaussian basis sets with expansion coefficients for the low-energy states of each atom are given. Atomic orbital energies calculated under the j-j coupling scheme within the self-consistent field approximation and employing the AREP's in their unaveraged form (REP's) agree to within 10% of orbital energies due to numerical all-electron Dirac-Fock calculations. The accuracy of the AREP's and so operators is also shown to be good through comparisons of calculated so splitting energies with all-electron Dirac-Fock results.
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页码:829 / 846
页数:18
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