Self-consistent relativistic effective core potentials for transition metal atoms

Cu, Ag, and Au

A. V. Titov, N. S. Mosyagin

Research outputpeer-review

13 Citations (Scopus)

Abstract

A development of the RECP method for the case of transition and rare earth elements is suggested. New terms with projectors on the occupation numbers of d and f outermost shells respectively (which can be determined in SCF iterations) are added to the standard RECP operator and the corresponding "self-consistent" RECP terms are generated for atoms Cu, Ag and Au. Significant improvement is achieved in reproduction of atomic excitation energies as compared with the conventional shape-consistent RECP calculation.

Original languageEnglish
Pages (from-to)317-321
Number of pages5
JournalStructural Chemistry
Volume6
Issue number4-5
DOIs
Publication statusPublished - Aug 1995
Externally publishedYes

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atomic excitations
Nuclear Energy
Excitation energy
projectors
Rare earth elements
Occupations
occupation
Transition metals
iteration
Reproduction
self consistent fields
rare earth elements
Metals
transition metals
operators
Atoms
atoms
energy

Scopus subject areas

  • Chemistry(all)
  • Structural Biology

Cite this

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Self-consistent relativistic effective core potentials for transition metal atoms : Cu, Ag, and Au. / Titov, A. V.; Mosyagin, N. S.

In: Structural Chemistry, Vol. 6, No. 4-5, 08.1995, p. 317-321.

Research outputpeer-review

TY - JOUR

T1 - Self-consistent relativistic effective core potentials for transition metal atoms

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AU - Titov, A. V.

AU - Mosyagin, N. S.

PY - 1995/8

Y1 - 1995/8

N2 - A development of the RECP method for the case of transition and rare earth elements is suggested. New terms with projectors on the occupation numbers of d and f outermost shells respectively (which can be determined in SCF iterations) are added to the standard RECP operator and the corresponding "self-consistent" RECP terms are generated for atoms Cu, Ag and Au. Significant improvement is achieved in reproduction of atomic excitation energies as compared with the conventional shape-consistent RECP calculation.

AB - A development of the RECP method for the case of transition and rare earth elements is suggested. New terms with projectors on the occupation numbers of d and f outermost shells respectively (which can be determined in SCF iterations) are added to the standard RECP operator and the corresponding "self-consistent" RECP terms are generated for atoms Cu, Ag and Au. Significant improvement is achieved in reproduction of atomic excitation energies as compared with the conventional shape-consistent RECP calculation.

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KW - Pseudopotentials

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