N. Rougeau et C. Kubach, QUANTAL STATE-TO-STATE H-ATOM EXCHANGE CROSS-SECTIONS OF LOW-ENERGY IH(UPSILON=0)+BR REACTIONS, Journal of molecular structure. Theochem, 330, 1995, pp. 57-61
The dynamics of the IH + Br heavy-light + heavy system is treated usin
g the Born-Oppenheimer-type separation between the light and the heavy
nuclear motions. The hydrogenic wavefunctions, that describe the H-nu
cleus motion for clamped I and Br nuclei, provide the potential energy
curves and couplings that govern the I-Br relative motion. The H-atom
exchange cross sections in the reactive collision: IH(upsilon = 0;j)
+ Br --> I + HBr(upsilon',j') are found to strongly depend upon j and
to be large only for upsilon' = 1 with j' = 16-20 and for upsilon' = 2
with j' = 8-11. The present results are compared to our previous esti
mates, to results of classical trajectory calculations and to availabl
e experimental data.