https://doi.org/10.1007/s100530050300
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
Received:
11
May
1998
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
