The results of accurate quantum scattering calculations in symmetrized hyperspherical coordinates are reported for the reaction at 48 values of total energy in the range 0.4–2.32 eV. Integral and differential cross sections are computed using the Boothroyd–Keogh–Martin–Peterson (BKMP2) potential energy surface for all values of total angular momentum Two sets of calculations are reported: one set includes the effects of the geometric phase and the other does not. By comparing these two sets of calculations, the effects of the geometric phase on the scattering results are investigated both as a function of total energy and total angular momentum. Several transition state resonances survive the sum over J and are observed in many of the fully converged state-to-state integral and differential cross sections. In some cases a series of resonances is observed. The energy spacings between many of the resonances are consistent with the energy spacings between the even or odd bending modes of the quantized transition states of
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15 June 2003
Research Article|
June 15 2003
Quantum reactive scattering calculations for the reaction
Brian K. Kendrick
Brian K. Kendrick
Theoretical Division (T-12, MS-B268), Los Alamos National Laboratory, Los Alamos, New Mexico 87545
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J. Chem. Phys. 118, 10502–10522 (2003)
Article history
Received:
December 17 2002
Accepted:
March 18 2003
Citation
Brian K. Kendrick; Quantum reactive scattering calculations for the reaction. J. Chem. Phys. 15 June 2003; 118 (23): 10502–10522. https://doi.org/10.1063/1.1573183
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