The Fourier method for tri-atomic systems in the search for the optimal coordinate system

Gil Katz; Koichi Yamashita; Yehuda Zeiri; Ronnie Kosloff

doi:10.1063/1.1448285

The Fourier method for tri-atomic systems in the search for the optimal coordinate system

Gil Katz, Koichi Yamashita, Yehuda Zeiri, Ronnie Kosloff

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

20 Scopus citations

Abstract

The Fourier grid method for tri-atomic systems was implemented on four tri-atomic coordinate systems. A comparative study was performed using propagation techniques to obtain the lowest vibrational eigenvalues and the van der Waals molecules. Converged eigenvalues were obtained for the coordinate systems tested. Reduction in the grid size was obtained when the coordinate systems matched the topology of the potential-energy surface.

Original language	English
Pages (from-to)	4403-4414
Number of pages	12
Journal	Journal of Chemical Physics
Volume	116
Issue number	11
DOIs	https://doi.org/10.1063/1.1448285
State	Published - 15 Mar 2002
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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abstract = "The Fourier grid method for tri-atomic systems was implemented on four tri-atomic coordinate systems. A comparative study was performed using propagation techniques to obtain the lowest vibrational eigenvalues and the van der Waals molecules. Converged eigenvalues were obtained for the coordinate systems tested. Reduction in the grid size was obtained when the coordinate systems matched the topology of the potential-energy surface.",

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AU - Kosloff, Ronnie

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AB - The Fourier grid method for tri-atomic systems was implemented on four tri-atomic coordinate systems. A comparative study was performed using propagation techniques to obtain the lowest vibrational eigenvalues and the van der Waals molecules. Converged eigenvalues were obtained for the coordinate systems tested. Reduction in the grid size was obtained when the coordinate systems matched the topology of the potential-energy surface.

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The Fourier method for tri-atomic systems in the search for the optimal coordinate system

Abstract

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