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

Facultad Ciencias Exactas

Producción científica: Contribución a una revista › Artículo › revisión exhaustiva

3 Citas (Scopus)

Resumen

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.

Idioma original	Inglés
Páginas (desde-hasta)	217-222
Número de páginas	6
Publicación	Chemical Physics Letters
Volumen	255
N.º	1-3
DOI	https://doi.org/10.1016/0009-2614(96)00360-0
Estado	Publicada - 7 jun. 1996

Áreas temáticas de ASJC Scopus

Física y Astronomía General
Química física y teórica

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10.1016/0009-2614(96)00360-0

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