Title

A Multidimensional Discrete Variable Representation Basis Obtained by Simultaneous Diagonalization

Abstract

A multidimensional discrete variable representation basis obtained by simultaneous diagonalization was proposed. the DVR spanned the same space as a contracted basis, but the matrix representations of the coordinates were diagonal. the DVR basis functions were chosen to achieve maximal diagonality of coordinate matrices. the accuracy of the DVR was also assessed by applying it to model four dimensional problems.

Department(s)

Chemistry

Keywords and Phrases

Computational methods; Eigenvalues and eigenfunctions; Hamiltonians; Iterative methods; Kinetic energy; Matrix algebra; Molecular vibrations; Potential energy; Rate constants; Vectors, Discrete variable representation (DVR); Qyantum dynamics; Variational basis representation (VBR); Wave functions, Quantum theory

International Standard Serial Number (ISSN)

0021-9606

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2004, American Institute of Physics (AIP), All rights reserved.


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