Geometric phase effects in H+O{sub 2} scattering. II. Recombination resonances and state-to-state transition probabilities at thermal energies
- Theoretical Division (T-12, MS-B268), Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
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{sub 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 {ital C}{sub 2{ital v}} conical intersection in HO{sub 2}. 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 {ital S}. The results for zero total angular momentum ({ital 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{sub 2} scattering even at low energies. {copyright} {ital 1996 American Institute of Physics.}
- OSTI ID:
- 283804
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 19 Vol. 104; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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