A Parallel Algorithm for Computing the Spectrum of CH_~+

摘要

We present a parallelized contracted basis-iterative calculation of vibrational energy levels of CH_5~+ (a 12D calculation). We use Radau polyspherical coordinates and basis functions that are products of eigenfunctions of bend and stretch Hamiltonians. The basis functions have amplitude in all of the 120 equivalent minima. Many low-lying levels are well converged. A new parallelization scheme is presented.