Ab initio structures and stabilities of helide cations: HeXn+ (X = B-Ne, Al-Ar and n = 1-3)
Department of Chemistry, The University of Newcastle,
Callaghan, NSW 2308, Australia
Revised: 2 September 1998
Published online: 15 May 1999
The electronic structure and molecular properties of helides of the form (where , Al-Ar and ) were studied using the CCSD(T) method in conjunction with the series of correlation-consistent basis sets. The highest level of theory employed, the CCSD(T)-FC/cc-pVQZ model, was used to elucidate trends in bond lengths, dissociation energies and harmonic frequencies. The more highly charged species were found to have shorter bond lengths than the singly charged species. The ground states of the helide cations were often those with longer bond lengths when compared with the excited state ions.
PACS: 31.25.Nj – Electron-correlation calculations for diatomic molecules / 36.40.Mr – Spectroscopy and geometrical structure of clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 1999