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Structures and infrared spectra of aluminum carbon dioxide complexes. A theoretical investigation

✍ Scribed by A. Selmani; A. Ouhlal

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 287 KB
Volume: 191
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85290-q

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✦ Synopsis

The structures and the related vibrational spectra of the AICO2 complexes are investigated using a local spin density functional method. The calculations indicate in agreement with a recent spectroscopic study on this system, the existence of two isomers with almost the same energy ( < 2 kcal/mol). The structures of these two isomers have been determined along with their infrared spectra and compared to the experimental spectroscopic results. The binding energy of the most stable AICO2 complex is found to be 19 kcal/mol.

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