A Dirac molecular orbital study for the tetragonal compression in the RuY6I2- 12 cluster

Ramiro Arratia-Pérez, Lucía Hernández-Acevedo

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

Symmetry-adapted angular momentum basis functions have been generated for the O*h and D*4h molecular double point groups. These basis functions are used to obtain the relativistic cluster orbitals for the octahedral (Oh) and the compressed octahedral geometries (D4h) of the RuY6I2- 12 cluster. The Jahn-Teller effect removes the octahedral Γ- 8 orbital degeneracy, thus giving rise to a stable tetragonal cluster with a singlet Γ- 7 ground state. The interstitial Ru atom acquires more electrons in the tetragonally compressed cluster structure than in its octahedral arrangement.

Original languageEnglish
Pages (from-to)217-222
Number of pages6
JournalChemical Physics Letters
Volume255
Issue number1-3
DOIs
Publication statusPublished - 7 Jun 1996

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'A Dirac molecular orbital study for the tetragonal compression in the RuY<sub>6</sub>I<sup>2-</sup> <sub>12</sub> cluster'. Together they form a unique fingerprint.

Cite this