Nonadiabatic chemical reaction triggered by electron photodetachment: an ab initio quantum dynamical study.
Dynamics following electron photodetachment in a complex of a chloride anion with ammonia is explored by a combination of electronic structure and quantum dynamical methods. This system serves as a prototype for investigating a hitherto unexplored class of chemical reactions-nonadiabatic proton transfer triggered by a detachment of an electron. All the reactive and nonreactive channels of this process are characterized and the respective quantum yields are presented.
Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Complex Molecular Systems and Biomolecules, Flemingovo namesti 2, 16610 Prague 6, Czech Republic. sronen2post.tau.ac.il
Shai
S
Ronen
Dana
D
Nachtigallová
Burkhard
B
Schmidt
Pavel
P
Jungwirth
D000641:Ammonia / Q000737:chemistry*; D002712:Chlorides / Q000737:chemistry*; D008956:Models, Chemical; D010777:Photochemistry; D011789:Quantum Theory; D013057:Spectrum Analysis / Q000379:methods
D002712:Chlorides; D000641:Ammonia