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 C2v 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).