Geometric phase effects in resonance-mediated scattering: H + H2(+) on its lowest triplet electronic state.
We report a quantum dynamics study of H + H(2)(+) (v(0) = 0, j(0) = 0) scattering on its lowest triplet state, for J = 0 total angular momentum and total energies up to 1.85 eV. This provides a benchmark example of indirect resonance-mediated reaction in presence of a conical intersection (CI). Visualization of time-dependent wave packets shows significant "looping" around the CI, which is facilitated by long-lived H(3)(+) scattering resonances, predominant at low energies. State-to-state inelastic transition probabilities exhibit a highly oscillatory structure and pronounced geometric phase effects, which, in contrast to direct reactions, are more strongly marked at lower energies.
Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal. j.c.juanes-marcos@chem.leidenuniv.nl
Juan Carlos
JC
Juanes-Marcos
António J C
AJ
Varandas
Stuart C
SC
Althorpe