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.
|Number of pages||10|
|Journal||Journal of Chemical Physics|
|State||Published - Apr 15 2001|