Quantum reactive scattering with a deep well: Time‐dependent calculation for H+O2 reaction and bound state characterization for HO2
DH Zhang, JZH Zhang - The Journal of chemical physics, 1994 - pubs.aip.org
We show in this paper a time‐dependent (TD) quantum wave packet calculation for the
combustion reaction H+ O2 using the DMBE IV (double many‐body expansion) potential
energy surface which has a deep well and supports long‐lived resonances. The reaction
probabilities from the initial states of H+ O2 (3Σ− g)(v= 0–3, j= 1) for total angular momentum
J= 0 are obtained for scattering energies from threshold up to 2.5 eV, which show numerous
resonance features. Our results show that, by carrying out the wave packet propagation to …
combustion reaction H+ O2 using the DMBE IV (double many‐body expansion) potential
energy surface which has a deep well and supports long‐lived resonances. The reaction
probabilities from the initial states of H+ O2 (3Σ− g)(v= 0–3, j= 1) for total angular momentum
J= 0 are obtained for scattering energies from threshold up to 2.5 eV, which show numerous
resonance features. Our results show that, by carrying out the wave packet propagation to …
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