Ab initio potential-energy surfaces for the reactions of Al+ with H2

Abstract

Potential-energy surfaces for states of AlH⁺₂ relevant to the reactions of Al⁺ with H₂ have been calculated by ab initio configuration interaction methods. Minima on the potential-energy surfaces have been located. In the case of C_2v surfaces for triplet states comparison is made with the corresponding surfaces for BH⁺₂. The reaction of Al⁺(¹S) with H₂ to form AlH⁺(²Π) is interpreted in terms of an avoided intersection between the ¹A₁ and ¹B₂ surfaces. On the basis of the calculated potential-energy surfaces there is no simple interpretation of the apparent activation energy observed for the reaction of Al⁺(³P)+ H₂ to form AlH⁺(A²Π).