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The reactions of Mn+(7S,5S) with CS2 have been studied at the B3LYP/TZVP level on both septuplet and quintet potential energy surfaces(PESs).The overall energies have been refined at the CCSD(T) level.The calculated results indicate that the reactions of Mn+(7S,5S) with CS2 proceed via an insertion-elimination mechanism.Calculations show that the quintet reaction is more favorable than the septuplet under high energy conditions.The spin-forbidden reaction Mn+(7S) + CS2 → MnS+(5Π) + CS proceeds through a septuplet-quintet surface and the crossing seam is approximately determined.All results have been compared with the existing experimental and theoretical data.
The reactions of Mn + (7S, 5S) with CS2 have been studied at the B3LYP / TZVP level on both septuplet and quintet potential energy surfaces (PESs). The overall energies have been refined at the CCSD (T) level. that the reactions of Mn + (7S, 5S) with CS2 proceed via an insertion-elimination mechanism. Calculations show that the quintet reaction is more favorable than the septuplet under high energy conditions. The spin-forbidden reaction Mn + (7S) + CS2 → MnS + (5Π) + CS proceeds through a septuplet-quintet surface and the crossing seam is estimated. All results have been compared with the existing experimental and theoretical data.