Theoretical investigation of highly excited vibrational states in DFCO: calculation of the out-of-plane bending states and simulation of the intramolecular vibrational energy redistribution.
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 (nu2,nu6) 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 (nnu6, 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.
Pasin
Gauthier
G
Equipe de Chimie Théorique Méthodologies et Modélisations, Institut Gerhardt, UMR 5253 CNRS-UM II-ENSCM, CC 014, Université Montpellier II, F-34095 Montpellier, Cedex 05, France. gpasin@univ-montp2.fr
Iung
Christophe
C
Gatti
Fabien
F
Meyer
Hans-Dieter
HD