Geometric phase effects in H+O{sub 2} scattering. I. Surface function solutions in the presence of a conical intersection
- 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 presented. A hybrid numerical technique utilizing both the DVR (discrete variable representation) and the FBR (finite basis representation) is developed. This method overcomes the singular behavior of the vector potential terms giving accurate surface function solutions to the {ital complex} Hermitian nuclear Schr{umlt o}dinger equation. The hybrid DVR/FBR technique is applied explicitly to HO{sub 2} for zero total angular momentum. The resulting {ital complex} surface functions include the geometric phase effects due to the {ital C}{sub 2{ital v}} conical intersection. The O{sub 2} permutation symmetry is implemented to give real {ital double}-{ital valued} surface functions which exhibit {ital both} even and odd symmetry. The surface function eigenvalues are compared to calculations without the geometric phase. The results indicate that geometric phase effects should be significant for H+O{sub 2} scattering even at low energies. {copyright} {ital 1996 American Institute of Physics.}
- OSTI ID:
- 283803
- Journal Information:
- Journal of Chemical Physics, Vol. 104, Issue 19; Other Information: PBD: May 1996
- Country of Publication:
- United States
- Language:
- English
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