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Article
A Multidimensional Discrete Variable Representation Basis Obtained by Simultaneous Diagonalization
Journal of Chemical Physics
  • Richard Dawes, Missouri University of Science and Technology
  • Tucker Carrington, Jr.
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
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2004, American Institute of Physics (AIP), All rights reserved.
Publication Date
1-1-2004
Disciplines
Citation Information
Richard Dawes and Tucker Carrington. "A Multidimensional Discrete Variable Representation Basis Obtained by Simultaneous Diagonalization" Journal of Chemical Physics Vol. 121 Iss. 2 (2004) p. 726 - 736 ISSN: 0021-9606
Available at: http://works.bepress.com/richard_dawes/42/