| Literature DB >> 19102521 |
Xiao-Gang Wang1, Tucker Carrington.
Abstract
We present a parallelized contracted basis-iterative method for calculating numerically exact vibrational energy levels of CH(5)(+) (a 12-dimensional calculation). We use Radau polyspherical coordinates and basis functions that are products of eigenfunctions of bend and stretch Hamiltonians. The bend eigenfunctions are computed in a nondirect product basis with more than 200x10(6) functions and the stretch functions are computed in a product potential optimized discrete variable basis. The basis functions have amplitude in all of the 120 equivalent minima. Many low-lying levels are well converged. We find that the energy level pattern is determined in part by the curvature and width of the valley connecting the minima and in part by the slope of the walls of this valley but does not depend on the height or shape of the barriers separating the minima.Year: 2008 PMID: 19102521 DOI: 10.1063/1.3027825
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488