Ab initio study on the AlOH/HAlO system

The structure of the AlOH molecule is investigated by the ab initio SCF and MP3 methods. The 6-311G and well-tempered Gaussian-type basis sets are supplemented by triple polarization functions. The most stable geometry is a bent form, with an AlOH angle of 163°. The potential energy curve for H rear...

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Bibliographic Details
Published inChemical physics letters Vol. 208; no. 1; pp. 115 - 119
Main Authors Hirota, F., Tanimoto, M., Tokiwa, H.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 04.06.1993
Elsevier Science
Subjects
Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Potential energy curve
Aluminium I Hydroxides
Total energy
Bond length
Ab initio method
Isomerization
Bond angle
Force constant
Theoretical study
Electron correlation
Configuration interaction
Inorganic compound
SCF method
Polarization function
Vibrational mode
Triatomic molecule
Moller Plesset partition
SD CI method
Conformation
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Summary:The structure of the AlOH molecule is investigated by the ab initio SCF and MP3 methods. The 6-311G and well-tempered Gaussian-type basis sets are supplemented by triple polarization functions. The most stable geometry is a bent form, with an AlOH angle of 163°. The potential energy curve for H rearrangement from HAlO to AlOH is calculated along with the vibrational frequencies and intensities. The stabilization energy due to bending of the AlOH angle is small in comparison with the zero-point vibrational energy of the bending mode. The experimental average structure of AlOH is expected to be linear.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(93)80087-6