Phase space optimization of quantum representations: Three-body systems and the bound states of HCO

B. Poirier; J. C. Light

doi:10.1063/1.1354181

Phase space optimization of quantum representations: Three-body systems and the bound states of HCO

B. Poirier, J. C. Light

Chemistry and Biochemistry

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

42 Scopus citations

Abstract

The potential-optimized discrete variable representation (PO-DVR) method was generalized for the non-Cartesian configuration spaces characteristic of molecular systems. It was demonstrated that the generalized method can be effectively applied to a realistic molecular application, such as the numerical calculation of the bound state eigenenergies of the nonrotating HCO molecule.

Original language	English
Pages (from-to)	6562-6571
Number of pages	10
Journal	Journal of Chemical Physics
Volume	114
Issue number	15
DOIs	https://doi.org/10.1063/1.1354181
State	Published - Apr 15 2001

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abstract = "The potential-optimized discrete variable representation (PO-DVR) method was generalized for the non-Cartesian configuration spaces characteristic of molecular systems. It was demonstrated that the generalized method can be effectively applied to a realistic molecular application, such as the numerical calculation of the bound state eigenenergies of the nonrotating HCO molecule.",

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Phase space optimization of quantum representations: Three-body systems and the bound states of HCO

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