title: 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.
authors.affiliation: Centre for Computational Molecular Science, Chemistry Building (#68), The University of Queensland, Qld 4072, Brisbane, Australia.
authors.forename: Hong
authors.initials: H
authors.lastname: Zhang
authors.forename: Sean C
authors.initials: SC
authors.lastname: Smith
authors.forename: Shinkoh
authors.initials: S
authors.lastname: Nanbu
authors.forename: Hiroki
authors.initials: H
authors.lastname: Nakamura
mesh_terms: D003198:Computer Simulation; D006997:Hypochlorous Acid / Q000737:chemistry*; D011789:Quantum Theory; D013499:Surface Properties; D014732:Vibration
chemical_list: D006997:Hypochlorous Acid