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 |