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

Jason Montgomery; Bill Poirier

doi:10.1063/1.1599352

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

Jason Montgomery, Bill Poirier

Chemistry and Biochemistry

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

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 language	English
Pages (from-to)	6609-6619
Number of pages	11
Journal	Journal of Chemical Physics
Volume	119
Issue number	13
DOIs	https://doi.org/10.1063/1.1599352
State	Published - Oct 1 2003

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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.",

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AB - 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.

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

Abstract

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