The adoption of evenly spaced grids in the so-called bond order coordinates for the calculation of diatomic eigenfunctions in reactive scattering problems is investigated. These grids (used here for the first time in reactive dynamics) sample the accessible space better than traditional bond length coordinates. A comparison between the bond order and the bond length method on the test H + H2 system using an asymptotically Morse-like potential singles out the advantages of adopting the former when a limited number of grid points is chosen. Copyright © 2011 Wiley Periodicals, Inc.
Bond order uniform grids for quantum reactive scattering
Rampino S.
;
2012
Abstract
The adoption of evenly spaced grids in the so-called bond order coordinates for the calculation of diatomic eigenfunctions in reactive scattering problems is investigated. These grids (used here for the first time in reactive dynamics) sample the accessible space better than traditional bond length coordinates. A comparison between the bond order and the bond length method on the test H + H2 system using an asymptotically Morse-like potential singles out the advantages of adopting the former when a limited number of grid points is chosen. Copyright © 2011 Wiley Periodicals, Inc.
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