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 | |
| State | Published - Oct 1 2003 |
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Montgomery, J., & Poirier, B. (2003). Eigenspectra calculations using Cartesian coordinates and a rotational symmetry adapted Lanczos method. Journal of Chemical Physics, 119(13), 6609-6619. https://doi.org/10.1063/1.1599352