Reactions of boron and aluminum atoms with small molecules

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Article on the reactions of boron and aluminum atoms with small molecules.

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31 p.

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Marshall, Paul; O'Connor, Peter B.; Chan, Wai-To; Kristof, Peter V. & Goddard, John D. 1992.

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Article on the reactions of boron and aluminum atoms with small molecules.

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31 p.

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Abstract: The reactions of B and Al atoms with O2 and CO2 have been investigated at unrestricted Hartree-Fock and many body perturbation (UMP2 and UMP4) levels of theory, with 6–31G* and larger basis sets. The status of ab initio studies of these radicals is discussed. Interesting difficulties arise due to Hartree-Fock instabilities and symmetry breakings for certain of the BO2 and AlO2 species. The predicted vibrational spectra of two isomers of AlCO2 are in good agreement with recent matrix isolation studies of these complexes. Reactions with O2 and CO2 are calculated to proceed via formation of excited adducts which either may be stabilized collisionally or may dissociate further to products. A number of the intermediates and transition states have been characterized. The results are combined with the quantum RRK model to predict the kinetic parameters, which are compared with experimental results where these are available.

This is the accepted manuscript version of the article. Reprinted with permission from Elsevier Science Ltd., all rights reserved. The final definitive version is available http://www.sciencedirect.com/science/article/pii/B9780444890702500116

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  • Gas Phase Metal Reactions, 1992, Amsterdam: Elsevier Science Ltd., pp. 147-177

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  • Publication Title: Gas Phase Metal Reactions
  • Page Start: 147
  • Page End: 177
  • Peer Reviewed: Yes

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  • 1992

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  • Oct. 2, 2015, 9:40 a.m.

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Marshall, Paul; O'Connor, Peter B.; Chan, Wai-To; Kristof, Peter V. & Goddard, John D. Reactions of boron and aluminum atoms with small molecules, article, 1992; [Amsterdam, Netherlands]. (digital.library.unt.edu/ark:/67531/metadc725857/: accessed November 19, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.