Finite element method for two-dimensional vibrational wave functions

Theory and application to van der Waals molecules

Timothy J. Dudley, Rajeev R. Pandey, Philip E. Staffin, Mark R. Hoffmann, George C Schatz

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

A variational formulation finite element method approach to the calculation of vibrational wavefunctions in the domain of atom-diatom distance and angle was realized and implemented. By numerical example on the rare gas van der Waals complexes NeCO, ArNH, and ArO2, it was shown that local representation of the potential energy surface in terms of C1 tensor-product basis functions does not have deleterious effect on the theoretical convergence rate.

Original languageEnglish
Pages (from-to)6166-6179
Number of pages14
JournalJournal of Chemical Physics
Volume114
Issue number14
DOIs
Publication statusPublished - Apr 8 2001

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Noble Gases
Potential energy surfaces
algae
Wave functions
Tensors
rare gases
finite element method
potential energy
wave functions
tensors
Finite element method
formulations
Atoms
Molecules
products
atoms
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Finite element method for two-dimensional vibrational wave functions : Theory and application to van der Waals molecules. / Dudley, Timothy J.; Pandey, Rajeev R.; Staffin, Philip E.; Hoffmann, Mark R.; Schatz, George C.

In: Journal of Chemical Physics, Vol. 114, No. 14, 08.04.2001, p. 6166-6179.

Research output: Contribution to journalArticle

Dudley, Timothy J. ; Pandey, Rajeev R. ; Staffin, Philip E. ; Hoffmann, Mark R. ; Schatz, George C. / Finite element method for two-dimensional vibrational wave functions : Theory and application to van der Waals molecules. In: Journal of Chemical Physics. 2001 ; Vol. 114, No. 14. pp. 6166-6179.
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