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

doi:10.1063/1.1355310

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

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

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 language	English (US)
Pages (from-to)	6166-6179
Number of pages	14
Journal	Journal of Chemical Physics
Volume	114
Issue number	14
DOIs	https://doi.org/10.1063/1.1355310
State	Published - Apr 8 2001

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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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.",

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AU - Dudley, Timothy J.

AU - Pandey, Rajeev R.

AU - Staffin, Philip E.

AU - Hoffmann, Mark R.

AU - Schatz, George C.

PY - 2001/4/8

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N2 - 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.

AB - 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.

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Finite element method for two-dimensional vibrational wave functions: Theory and application to van der Waals molecules

Abstract

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