Eigenspectra calculations using Cartesian coordinates and a rotational symmetry adapted Lanczos method

Jason Montgomery, Bill Poirier

Research output: Contribution to journalArticle

15 Scopus citations

Abstract

An efficient method for performing molecular quantum dynamics calculations using the (3f-3) cartesian components of the (f-1) Jacobi vectors is presented. The approach combines the phase space optimized discrete variable representation method, which mitigates the effect of the larger dimensionality, together with a version of the symmetry adapted Lanczos method. The results for a three-dimensional calculation of the bound rovibrational levels of the neon dimer are presented.

Original languageEnglish
Pages (from-to)6609-6619
Number of pages11
JournalJournal of Chemical Physics
Volume119
Issue number13
DOIs
StatePublished - Oct 1 2003

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