Abstract
A reduced dimensionality (RD) reactive quantum scattering model has been presented for the general type AB+XCD3⇌ABX+CD3 reaction, where the CD3 fragment has C3V symmetry. The model Hamiltonian and quantum scattering formulas are derived in hyperspherical coordinates, together with a single hyperradius hyperspherical projection method for boundary conditions. The time-independent coupled channel equations are propagated using a log-derivative method. The surface functions are produced by a guided spectral transform (GST) Lanczos algorithm. We also describe a GST Lanczos method to solve the generalized eigenvalue problem in a nonorthogonal basis. The RD model has been applied to the OH+CH4⇌H2O+CH3 reaction. A comparison of calculated results with previous theoretical and experimental ones is made.
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