Abstract
A previously developed modified Davidson scheme C. Iung and F. Ribeiro, J. Chem. Phys. 121, 174105 2005 is applied to compute and analyze highly excited 2 , 6 eigenstates in DFCO. The present paper is also devoted to the simulations of the intramolecular vibrational energy redistribution IVR initiated by an excitation of the out-of-plane bending vibration n 6, n =2,4,6, . . . ,18, and 20 . The multiconfiguration time-dependent Hartree method is exploited to propagate the corresponding six-dimensional wave packets. A comprehensive comparison with experimental data as well as with previous simulations of IVR in HFCO G. Pasin et al. J. Chem. Phys. 124, 194304 2006 is presented.