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

B. Poirier, J. C. Light

Research output: Contribution to journalArticlepeer-review

40 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 languageEnglish
Pages (from-to)6562-6571
Number of pages10
JournalJournal of Chemical Physics
Volume114
Issue number15
DOIs
StatePublished - Apr 15 2001

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