https://doi.org/10.1007/s100530050111
Ab initio studies of stationary points of the Al2O3 molecule
1
Institut für Astronomie und Astrophysik, Technische Universität
Berlin, Hardenbergstr. 36, 10623 Berlin, Germany
2
Schering AG Research
Laboratories, 13342 Berlin, Germany
Corresponding author: a chang@alt.physik.Tu-Berlin.de
Received:
9
September
1997
Revised:
15
January
1998
Accepted:
5
February
1998
Published online: 15 April 1998
We report a theoretical ab initio investigation on energetically
low-lying stationary points of the Al2O3 molecular system. The
calculations were performed at the Hartree-Fock (HF) and second-order
Møller-Plesset (MP2) frozen core level of approximation using the standard
6-31G(d) basis set. Several isomeric singlet as well as higher spin states of
Al2O3 which lie close to each other within an energy range of about 8
eV (at MP2) are characterised. The lowest of these stationary points is in fact
a triplet state of planar 
symmetry. It is by 0.08 eV (MP2) lower than
the often discussed linear 
singlet state. Atomisation energies
for all species are quite large showing that the system is strongly bound.
Energies, harmonic vibrational modes, and geometric parameters are compared
with the results of earlier work by Solomonik and Sliznev [CITE], Nemukhin
and Weinhold [CITE], Andrews et al. [CITE] and
Desai et al. [CITE]. Based on our calculations we give a tentative assignment of
some selected vibrational wave numbers and an interpretation of some features
of the photoelectron spectrum.
PACS: 33.15.-e – Properties of molecules and molecular ions / 31.15.Ar – Ab initio calculations
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 1998
