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- W2022231713 startingPage "014308" @default.
- W2022231713 abstract "We explore the calculation of unimolecular bound states and resonances for deep-well species at large angular momentum using a Chebychev filter diagonalization scheme incorporating doubling of the autocorrelation function as presented recently by Neumaier and Mandelshtam [Phys. Rev. Lett. 86, 5031 (2001)]. The method has been employed to compute the challenging J=20 bound and resonance states for the HO2 system. The methodology has firstly been tested for J=2 in comparison with previous calculations, and then extended to J=20 using a parallel computing strategy. The quantum J-specific unimolecular dissociation rates for HO2-->H+O2 in the energy range from 2.114 to 2.596 eV have been reported for the first time, and comparisons with the results of Troe and co-workers [J. Chem. Phys. 113, 11019 (2000) Phys. Chem. Chem. Phys. 2, 631 (2000)] from statistical adiabatic channel method/classical trajectory calculations have been made. For most of the energies, the reported statistical adiabatic channel method/classical trajectory rate constants agree well with the average of the fluctuating quantum-mechanical rates. Near the dissociation threshold, quantum rates fluctuate more severely, but their average is still in agreement with the statistical adiabatic channel method/classical trajectory results." @default.
- W2022231713 created "2016-06-24" @default.
- W2022231713 creator A5065160166 @default.
- W2022231713 creator A5069849278 @default.
- W2022231713 date "2005-07-01" @default.
- W2022231713 modified "2023-09-27" @default.
- W2022231713 title "Unimolecular rovibrational bound and resonance states for large angular momentum: J=20 calculations for HO2" @default.
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- W2022231713 doi "https://doi.org/10.1063/1.1949609" @default.
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