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      Mechanisms and Thermochemistry of Reactions of SiO and Si 2O 2 with OH and H 2O

      research-article
      The Journal of Physical Chemistry. a
      American Chemical Society

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          Abstract

          This paper reports on computational studies of gas-phase reactions of SiO and Si 2O 2. The oxidation of SiO can initiate efficient formation of silica or silicate dust particles in a wide range of environments. Both OH radicals and H 2O molecules are often present in these environments, and their reactions with SiO and the smallest SiO cluster, Si 2O 2, affect the efficiency of eventual dust formation. Density functional theory calculations on these reactions, benchmarked against accurate coupled cluster calculations, indicate that the Si 2O 2 + OH reaction should be faster than SiO + OH. The reaction SiO + H 2O → SiO 2 + H 2 is both endothermic and has high activation energies to reaction. Instead, the formation of molecular complexes is efficient. The reaction of Si 2O 2 with H 2O, which has been suggested as efficient for producing Si 2O 3, might not be as efficient as previously thought. If the H 2O molecules dissociate to form OH radicals, oxidation of SiO and Si 2O 2 could be accelerated instead.

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          Density-functional thermochemistry. III. The role of exact exchange

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            The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

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              Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon

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                Author and article information

                Journal
                J Phys Chem A
                J Phys Chem A
                jx
                jpcafh
                The Journal of Physical Chemistry. a
                American Chemical Society
                1089-5639
                1520-5215
                02 May 2023
                11 May 2023
                : 127
                : 18
                : 4015-4026
                Affiliations
                Department of Metal Production and Processing, SINTEF , P.O. Box 4760 Torgarden, 7465 Trondheim, Norway
                Author notes
                [* ]Email: stefan.andersson@ 123456sintef.no . Phone: +47 98283897.
                Author information
                https://orcid.org/0000-0003-4350-0454
                Article
                10.1021/acs.jpca.3c00862
                10184121
                37129861
                852f96b7-72e0-4afc-b0bd-1956b9f04d57
                © 2023 The Author. Published by American Chemical Society

                Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained ( https://creativecommons.org/licenses/by/4.0/).

                History
                : 07 February 2023
                : 14 April 2023
                Funding
                Funded by: Norges Forskningsråd, doi 10.13039/501100005416;
                Award ID: 228722/O30
                Funded by: SINTEF, doi NA;
                Award ID: NA
                Funded by: Norges Forskningsråd, doi 10.13039/501100005416;
                Award ID: 237738/O30
                Categories
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                jp3c00862
                jp3c00862

                Physical chemistry
                Physical chemistry

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