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Reactive scattering within a time‐dependent discrete variable representation
Author(s) -
Billing G. D.
Publication year - 2001
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.1402
Subject(s) - representation (politics) , hermite polynomials , basis (linear algebra) , variable (mathematics) , wave function , gauss , set (abstract data type) , trajectory , mathematics , quantum , grid , point (geometry) , classical mechanics , physics , quantum mechanics , mathematical analysis , computer science , geometry , politics , political science , law , programming language
We have formulated a theory in which the quantum corrections to classical mechanics are easy to introduce. The method is based upon a time‐dependent discrete variable representation (DVR) of the wavefunction with grid points defined by the Hermite part of a basis set, the so‐called Gauss–Hermite basis set. The formulation introduces a set of grid points which follow the classical trajectory in space. With enough trajectories (DVR points), the method approaches the exact quantum formulation. With just a single grid point in a given degree of freedom, we have a classical mechanical description. © 2001 John Wiley & Sons, Inc. Int J Quant Chem, 2001
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