HOCl Ro-vibrational bound-state calculations for nonzero total angular momentum.

Hong Zhang; Sean C Smith; Shinkoh Nanbu; Hiroki Nakamura

doi:10.1021/jp058286n

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HOCl Ro-vibrational bound-state calculations for nonzero total angular momentum.

Hong Zhang·Sean C Smith·Shinkoh Nanbu·Hiroki Nakamura

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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.

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Hong Zhang, Sean C Smith, Shinkoh Nanbu, Hiroki Nakamura. 2006-04-27. HOCl Ro-vibrational bound-state calculations for nonzero total angular momentum.. https://doi.org/10.1021/jp058286n

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