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

Ramiro Arratia-Pérez; Lucía Hernández-Acevedo

doi:10.1016/0009-2614(96)00360-0

A Dirac molecular orbital study for the tetragonal compression in the RuY₆I^2-₁₂ cluster

Ramiro Arratia-Pérez, Lucía Hernández-Acevedo

Exact Sciences School

Research output: Contribution to journal › Article › peer-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 (O_h) and the compressed octahedral geometries (D_4h) of the RuY₆I^2-₁₂ 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 language	English
Pages (from-to)	217-222
Number of pages	6
Journal	Chemical Physics Letters
Volume	255
Issue number	1-3
DOIs	https://doi.org/10.1016/0009-2614(96)00360-0
Publication status	Published - 7 Jun 1996

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(96)00360-0

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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.",

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AU - Arratia-Pérez, Ramiro

AU - Hernández-Acevedo, Lucía

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Y1 - 1996/6/7

N2 - 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.

AB - 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.

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A Dirac molecular orbital study for the tetragonal compression in the RuY₆I^2-₁₂ cluster

Abstract

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