A rigorous full-dimensional quantum dynamics calculation of the vibrational energies of H3O-2.
The vibrational energy levels of the H(3)O-(2) anion have been calculated using a rigorous quantum dynamics method based on an accurate ab initio potential energy surface. The eigenvalue problem is solved using the two-layer Lanczos iterative diagonalization algorithm in a mixed grid/nondirect product basis set, where the system Hamiltonian is expressed in a set of orthogonal polyspherical coordinates. The lowest 312 vibrational energy levels in each inversion symmetry, together with a comparison of fundamental frequencies with previous quantum dynamics calculations, are reported. Finally, a statistical analysis of nearest level spacing distribution is carried out, revealing a strongly chaotic nature.
Yu
Hua-Gen
HG
Department of Chemistry, Brookhaven National Laboratory, Upton, NY 11973-5000, USA. hgy@bnl.gov