2A′ and 2A″ energy surfaces for the Sc + CO2 → ScO + CO reaction

Imre Pápai, Gábor Schubert, Yacine Hannachi, Joëlle Mascetti

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41 Citations (Scopus)

Abstract

The mechanism of the title reaction has been investigated using density functional and coupled cluster calculations. The results indicate that the lowest energy path corresponds to the η2co coordination of CO2 followed by the insertion of Sc into a C-O bond. We show that two doublet state (2A′ and 2A″) potential energy surfaces have to be considered to describe the reaction mechanism. On the 2A′ surface, the reaction gives a weakly bound OScCO species that can easily dissociate into ground state ScO(2+) + CO products, whereas the 2A″ state insertion complex is thermodynamically stable because it correlates to an excited state of ScO. The applicability of the B3LYP and CCSD(T) methods for the relative stability of intermediates is examined, and our results are related to available experimental findings.

Original languageEnglish
Pages (from-to)9551-9557
Number of pages7
JournalJournal of Physical Chemistry A
Volume106
Issue number41
DOIs
Publication statusPublished - Oct 17 2002

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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