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Bond order uniform grids for quantum reactive scattering

✍ Scribed by S. Rampino; A. Laganà

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
411 KB
Volume
112
Category
Article
ISSN
0020-7608

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✦ Synopsis

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 + H~2~ system using an asymptotically Morse‐like potential singles out the advantages of adopting the former when a limited number of grid points is chosen. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem 112:1818–1828, 2012

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