A rigorous full-dimensional quantum dynamics calculation of the vibrational energies of H3O2-

Yu, Hua-Gen
November 2006
Journal of Chemical Physics;11/28/2006, Vol. 125 Issue 20, p204306
Academic Journal
The vibrational energy levels of the H3O2- 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.


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