TY - JOUR

T1 - Generalized relativistic effective core potential. I. Numerical calculations for atoms Hg through Bi

AU - Tupitsyn, I. I.

AU - Mosyagin, N. S.

AU - Titov, A. V.

PY - 1995

Y1 - 1995

N2 - A generalization of the shape-consistent Relativistic Effective Core Potential (RECP) method is developed for the case of pseudospinors that may have nodes. Both valence and outermost core pseudospinors are included in the Generalized RECP generation procedure. The numerical potentials have been constructed and the calculations of transition energies and some other properties have been made for the atoms Hg through Bi in the jj-coupling scheme in order to study the treatment of relativistic effects in the scope of the two-component Generalized RECP approach. As compared with the other shape-consistent RECP variants, significant improvement is reached when 5s, 5p, and 5d shells are included in the pseudovalence space.

AB - A generalization of the shape-consistent Relativistic Effective Core Potential (RECP) method is developed for the case of pseudospinors that may have nodes. Both valence and outermost core pseudospinors are included in the Generalized RECP generation procedure. The numerical potentials have been constructed and the calculations of transition energies and some other properties have been made for the atoms Hg through Bi in the jj-coupling scheme in order to study the treatment of relativistic effects in the scope of the two-component Generalized RECP approach. As compared with the other shape-consistent RECP variants, significant improvement is reached when 5s, 5p, and 5d shells are included in the pseudovalence space.

UR - http://www.scopus.com/inward/record.url?scp=0000928007&partnerID=8YFLogxK

U2 - 10.1063/1.470381

DO - 10.1063/1.470381

M3 - Article

AN - SCOPUS:0000928007

VL - 103

SP - 6548

EP - 6555

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 15

ER -