TY - JOUR
T1 - Theoretical Study of Geometric Phase Effects in the Hydrogen-Exchange Reaction
JF - Science
JO - Science
SP - 1227
LP - 1230
M3 - 10.1126/science.1114890
VL - 309
IS - 5738
AU - Juanes-Marcos, Juan Carlos
AU - Althorpe, Stuart C.
AU - Wrede, Eckart
Y1 - 2005/08/18
UR - http://science.sciencemag.org/content/309/5738/1227.abstract
N2 - The crossing of two electronic potential surfaces (a conical intersection) should result in geometric phase effects even for molecular processes confined to the lower surface. However, recent quantum simulations of the hydrogen exchange reaction (H + H2 → H2 + H) have predicted a cancellation in such effects when product distributions are integrated over all scattering angles. We used a simple topological argument to extract reaction paths with different senses from a nuclear wave function that encircles a conical intersection. In the hydrogen-exchange reaction, these senses correspond to paths that cross one or two transition states. These two sets of paths scatter their products into different regions of space, which causes the cancellation in geometric phase effects. The analysis should generalize to other direct reactions.
ER -