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Bond order uniform grids for quantum reactive scattering
Author(s) -
Rampino S.,
Laganà A.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23058
Subject(s) - diatomic molecule , bond length , quantum , morse potential , eigenfunction , bond order , scattering , order (exchange) , grid , space (punctuation) , quantum mechanics , physics , mathematics , molecule , geometry , computer science , eigenvalues and eigenvectors , finance , economics , operating system
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