Gas-phase clustering of no+ with H2S and H2O

The complex NO+center dot H2S, which is assumed to be an intermediate in acid rain formation, exhibits thermodynamic stability of. H 300 = -76 kJ mol(-1), or. G 300 = -47 kJ mol-1. Its further transformation via H-transfer is associated with rather high barriers. One of the conceivable routes to lower the energy of the transition state is the action of additional solvent molecule( s) that can mediate proton transfer. We have studied several NO+center dot H2S structures with one or two additional water molecule( s) and have found stable structures ( local minima), intermediates and saddle points for the three-body NO+center dot H2S center dot H2O and four-body NO+center dot H2S center dot(H2O)(2) clusters. The hydrogen bonds network in the four-body cluster plays a crucial role in its conversion to thionitrous acid.