Journal of Chemical Physics, Vol.104, No.19, 7502-7514, 1996
Geometric Phase Effects in H+o-2 Scattering .2. Recombination Resonances and State-to-State Transition-Probabilities at Thermal Energies
The general vector potential (gauge theory) approach for including geometric phase effects in accurate 3D quantum scattering calculations in hyperspherical coordinates is applied to low-energy (thermal) H+O-2 collisions. The hybrid DVR/FBR (discrete variable representation/finite basis representation) numerical technique is used to obtain accurate surface function solutions which include geometric phase effects due to the C-2v conical intersection in HO2. The relevant potential coupling and overlap matrices are constructed and a log-derivative matrix of solutions to the coupled-channel radial equations is propagated and transformed to obtain the scattering matrix S. The results for zero total angular momentum (J=0) show significant shifts in the resonance energies and lifetimes. Significant changes in the state-to-state transition probabilities are also observed. The results indicate that geometric phase effects must be included for H+O-2 scattering even at low energies.
Keywords:QUANTUM REACTIVE SCATTERING;THEORETICAL CHARACTERIZATION;3 PARTICLES;TIME DELAYS;DYNAMICS;SURFACE;MATRIX;HO2