Abstract
The reaction mechanism of Nb + ( 5D, 3P, 1S) with COS has been investigated in detail by means of density functional method (B3LYP). To obtain an accurate evaluation of the activation barrier and reaction energy, the coupled cluster single-point calculations (CCSD(T)) using the B3LYP structures are performed. The calculated results indicate that the C S bond activation has two different mechanisms, one is an insertion–elimination mechanism, the other is directly abstraction S atom mechanism. The C O bond activation proceeds via an insertion–elimination mechanism. The C S bond activation is found to be energetically much more favorable than the C O bond activation. The Nb +( 5D)+ COS( 1Σ) → NbS +( 3Σ −) + CO( 1Σ) and Nb +( 5D) + COS( 1Σ) → NbO +( 3Σ −) + CS( 1Σ) are found to proceed through a quintet–triplet surface and the crossing regions were approximately determined. All of the results have been compared with existing experimental and theoretical data.
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