Journal
SCIENCE
Volume 296, Issue 5568, Pages 715-718Publisher
AMER ASSOC ADVANCEMENT SCIENCE
DOI: 10.1126/science.1070472
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Reactivity of the excited spin-orbit state of Cl with H-2 to yield ground-state HCl products is forbidden by the Born-Oppenheimer (BO) approximation. We used new ab initio potential energy surfaces and exact quantum scattering calculations to explore the extent of electronic nonadiabaticity in this reaction. in direct contrast to recent experiments, we predict that the BO-allowed reaction of the ground spin-orbit state will be much more efficient than the BO-forbidden reaction of the excited spin-orbit state. Also, Coriolis coupling opens up an electronically nonadiabatic inelastic channel, which competes substantially with reaction.
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