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Ab initio study on the AlOH/HAlO system

✍ Scribed by F. Hirota; M. Tanimoto; H. Tokiwa

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
392 KB
Volume
208
Category
Article
ISSN
0009-2614

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✦ Synopsis

The structure of the AIOH molecule is investigated by the ab initio SCF and MP3 methods. The 6-311G and well-tempered Gaussian-type basis seta 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 HA10 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.

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