Résumé
The two-dimensional potential energy surfaces for the electronic dissociative recombination reaction HCNH
+
+
e
−→HCNH
*→HCN
+
H/HNC
+
H have been computed using large-scale CI calculations. The lowest dissociative states of
2Σ
+ symmetry, resulting in the N–H or C–H bound scission yielding HCN or HNC, respectively are shown to cross the ionic HCNH
+ state at its minimum geometry, indicating that the direct mechanism of electronic dissociative recombination of HCNH
+ is an efficient process which should lead to an equal formation of HCN and HNC. The same conclusion can be drawn for the indirect mechanism: the crossing between the dissociative states and the lowest Rydberg state of
2Σ symmetry occurs at the same energy for both NH and CH dissociations. The present calculations support the astrophysical hypothesis of an equal formation of HCN and HNC in the HCNH
+
+
e
− dissociative recombination process.