Applications of the dirac‐slater model to molecules

D. E. Ellis; A. Rosén; P. F. Walch

doi:10.1002/qua.560090844

Applications of the dirac‐slater model to molecules

D. E. Ellis, A. Rosén^*, P. F. Walch

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

52 Scopus citations

Abstract

Applications of the Dirac Slater model to obtain relativistic energy levels and wave functions for molecules are reported. Results are presented for the uranyl ion UO²⁺₂, calculated by a discrete‐variational method using numerical free‐atom basis functions. A simple moment polarized generalization of the Slater exchange potential is proposed for treating open‐shell systems; results for a 5d atom are compared with corresponding nonrelativistic spin‐polarized states.

Original language	English (US)
Pages (from-to)	351-358
Number of pages	8
Journal	International Journal of Quantum Chemistry
Volume	9
Issue number	9 S
DOIs	https://doi.org/10.1002/qua.560090844
State	Published - Jan 1 1975

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

Access to Document

10.1002/qua.560090844

Cite this

@article{533d8893fa884b3cb91023c3907b342c,

title = "Applications of the dirac‐slater model to molecules",

abstract = "Applications of the Dirac Slater model to obtain relativistic energy levels and wave functions for molecules are reported. Results are presented for the uranyl ion UO2+2, calculated by a discrete‐variational method using numerical free‐atom basis functions. A simple moment polarized generalization of the Slater exchange potential is proposed for treating open‐shell systems; results for a 5d atom are compared with corresponding nonrelativistic spin‐polarized states.",

author = "Ellis, {D. E.} and A. Ros{\'e}n and Walch, {P. F.}",

year = "1975",

month = jan,

day = "1",

doi = "10.1002/qua.560090844",

language = "English (US)",

volume = "9",

pages = "351--358",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley and Sons Inc.",

number = "9 S",

}

TY - JOUR

T1 - Applications of the dirac‐slater model to molecules

AU - Ellis, D. E.

AU - Rosén, A.

AU - Walch, P. F.

PY - 1975/1/1

Y1 - 1975/1/1

N2 - Applications of the Dirac Slater model to obtain relativistic energy levels and wave functions for molecules are reported. Results are presented for the uranyl ion UO2+2, calculated by a discrete‐variational method using numerical free‐atom basis functions. A simple moment polarized generalization of the Slater exchange potential is proposed for treating open‐shell systems; results for a 5d atom are compared with corresponding nonrelativistic spin‐polarized states.

AB - Applications of the Dirac Slater model to obtain relativistic energy levels and wave functions for molecules are reported. Results are presented for the uranyl ion UO2+2, calculated by a discrete‐variational method using numerical free‐atom basis functions. A simple moment polarized generalization of the Slater exchange potential is proposed for treating open‐shell systems; results for a 5d atom are compared with corresponding nonrelativistic spin‐polarized states.

UR - http://www.scopus.com/inward/record.url?scp=84987108431&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84987108431&partnerID=8YFLogxK

U2 - 10.1002/qua.560090844

DO - 10.1002/qua.560090844

M3 - Article

AN - SCOPUS:84987108431

SN - 0020-7608

VL - 9

SP - 351

EP - 358

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 9 S

ER -

Applications of the dirac‐slater model to molecules

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this