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Theoretical study of geometric phase effects in the hydrogen-exchange reaction

Juanes-Marcos, J.C.; Althorpe, S.C.; Wrede, E.

Authors

J.C. Juanes-Marcos

S.C. Althorpe



Abstract

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+H-2-> H-2+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.

Citation

Juanes-Marcos, J., Althorpe, S., & Wrede, E. (2005). Theoretical study of geometric phase effects in the hydrogen-exchange reaction. Science, 309(5738), 1227-1230. https://doi.org/10.1126/science.1114890

Journal Article Type Article
Publication Date 2005-08
Deposit Date Apr 10, 2007
Journal Science
Print ISSN 0036-8075
Electronic ISSN 1095-9203
Publisher American Association for the Advancement of Science
Peer Reviewed Peer Reviewed
Volume 309
Issue 5738
Pages 1227-1230
DOI https://doi.org/10.1126/science.1114890