HOCl Ro-Vibrational Bound-State Calculations for Nonzero Total Angular Momentum

Abstract

The Lanczos homogeneous filter diagonalization method has been employed to compute the HOCl ro-vibrational states for a range of total angular momenta (J = 0, 1, 5, 10, 11, 20, 30) on a newly developed ab initio potential energy surface by Nanbu et al. (J. Theor. Comput. Chem. 2002, 1, 263). For such computationally challenging calculations, a parallel computing strategy has been incorporated into our method to perform the matrix-vector multiplications. For the computed low bound states, a spectroscopic assignment has been made and the widely used approximate adiabatic rotation method has been tested for the broad range of total angular momenta for this deep-well system. Comparison of experimental results with exact quantum mechanical calculations for the selected far-infrared transitions involving the range of total angular momenta has been made possible for the first time.