Standard

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 output: Contribution to journal › Article › peer-review

Harvard

Titov, AV & Mosyagin, NS 1995, 'Self-consistent relativistic effective core potentials for transition metal atoms: Cu, Ag, and Au', Structural Chemistry, vol. 6, no. 4-5, pp. 317-321. https://doi.org/10.1007/BF02293125

APA

Titov, A. V., & Mosyagin, N. S. (1995). Self-consistent relativistic effective core potentials for transition metal atoms: Cu, Ag, and Au. Structural Chemistry, 6(4-5), 317-321. https://doi.org/10.1007/BF02293125

Vancouver

Titov AV, Mosyagin NS. Self-consistent relativistic effective core potentials for transition metal atoms: Cu, Ag, and Au. Structural Chemistry. 1995 Aug;6(4-5):317-321. https://doi.org/10.1007/BF02293125

Author

Titov, A. V. ; Mosyagin, N. S. / Self-consistent relativistic effective core potentials for transition metal atoms : Cu, Ag, and Au. In: Structural Chemistry. 1995 ; Vol. 6, No. 4-5. pp. 317-321.

BibTeX

@article{14d845daa8724d4a86050f02e9e50a4f,
title = "Self-consistent relativistic effective core potentials for transition metal atoms: Cu, Ag, and Au",
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.",
keywords = "electronic structure, Pseudopotentials, transition metals",
author = "Titov, {A. V.} and Mosyagin, {N. S.}",
year = "1995",
month = aug,
doi = "10.1007/BF02293125",
language = "English",
volume = "6",
pages = "317--321",
journal = "Structural Chemistry",
issn = "1040-0400",
publisher = "Springer Nature",
number = "4-5",

}

RIS

TY - JOUR

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

T2 - Cu, Ag, and Au

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.

KW - electronic structure

KW - Pseudopotentials

KW - transition metals

UR - http://www.scopus.com/inward/record.url?scp=0000748082&partnerID=8YFLogxK

U2 - 10.1007/BF02293125

DO - 10.1007/BF02293125

M3 - Article

AN - SCOPUS:0000748082

VL - 6

SP - 317

EP - 321

JO - Structural Chemistry

JF - Structural Chemistry

SN - 1040-0400

IS - 4-5

ER -

ID: 11883596