Theoretical study of the structure and bonding in ThC 2 and UC 2

Peter Pogány, Attila Kovács, Zoltán Varga, F. Matthias Bickelhaupt, Rudy J.M. Konings

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

The electronic structure and various molecular properties of the actinide (An) dicarbides ThC 2 and UC 2 were investigated by relativistic quantum chemical calculations. We probe five possible geometrical arrangements: two triangular structures including an acetylide (C 2) moiety, as well as the linear AnCC, CAnC, and bent CAnC geometries. Our calculations at various levels of theory indicate that the triangular species are energetically more favorable, while the latter three arrangements proved to be higher-energy structures. Our SO-CASPT2 calculations give the ground-state molecular geometry for both ThC 2 and UC 2 as the symmetric (C 2v) triangular structure. The similar and, also very close in energy, asymmetric (C s) triangular geometry belongs to a different electronic state. DFT and single-determinant ab initio methods failed to distinguish between these two similar electronic states demonstrating the power of multiconfiguration ab initio methods to deal with such subtle and delicate problems. We report detailed data on the electronic structure and bonding properties of the most relevant structures.

Original languageEnglish
Pages (from-to)747-755
Number of pages9
JournalJournal of Physical Chemistry A
Volume116
Issue number1
DOIs
Publication statusPublished - Jan 12 2012

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Theoretical study of the structure and bonding in ThC <sub>2</sub> and UC <sub>2</sub>'. Together they form a unique fingerprint.

  • Cite this