A theoretical study of the reaction of Ca(4s4p3P) with H2

Abstract

Husain and Roberts have recently reported a kinetic study of the collisional behaviour of Ca(4 ³P_J) with H₂ and explain the quenching of Ca by the endothermic chemical reaction Ca(³P)+ H₂→ CaH(²Σ⁺)+ H.

In this paper we study the potential surface for this reaction, and show that our results predict a C_2ν approach of Ca to H₂ to form a complex (without a local minimum) CaH₂, followed by rapid dissociation along a C_s pathway to CaH + H.