Study of the An-Cl bond contraction in actinide trichlorides

Attila Kovács, Rudy J M Konings, D. Szieberth, Balázs Krámos

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The variation of the An-Cl bond distance in ground-state actinide trichloride (AnCl3) molecules has been studied by density functional theory calculations using the B3LYP exchange-correlation functional in conjunction with small-core relativistic energy-consistent pseudopotentials for the actinides. The ground electronic states and the ground-state molecular properties of the trichlorides of heavy actinides (An = Bk-Lr) are reported in this paper the first time. Extending the present results with literature data on the light actinide trichlorides (AnCl3, An = Th-Cm), the trend in the bond distance has been evaluated for the whole actinide row. The contraction is well manifested in the major part of the actinide row (An = U-Fm). The deviations at the beginning (Th, Pa) and end of the row (Md, No) have been explained by minor differences in the bonding interactions.

Original languageEnglish
Pages (from-to)991-996
Number of pages6
JournalStructural Chemistry
Volume25
Issue number3
DOIs
Publication statusPublished - 2014

Fingerprint

Actinoid Series Elements
contraction
chlorides
ground state
molecular properties
Ground state
pseudopotentials
density functional theory
deviation
trends
Electronic states
electronics
Density functional theory
molecules
interactions
Molecules
energy

Keywords

  • Actinide contraction
  • Actinide trichlorides
  • Density functional theory
  • f-elements
  • Structure

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Study of the An-Cl bond contraction in actinide trichlorides. / Kovács, Attila; Konings, Rudy J M; Szieberth, D.; Krámos, Balázs.

In: Structural Chemistry, Vol. 25, No. 3, 2014, p. 991-996.

Research output: Contribution to journalArticle

Kovács, Attila ; Konings, Rudy J M ; Szieberth, D. ; Krámos, Balázs. / Study of the An-Cl bond contraction in actinide trichlorides. In: Structural Chemistry. 2014 ; Vol. 25, No. 3. pp. 991-996.
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