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

Gauthier Pasin; Christophe Iung; Fabien Gatti; Hans-Dieter Meyer

doi:10.1063/1.2402920

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

J Chem Phys. 2007 Jan 14;126(2):024302. doi: 10.1063/1.2402920.

Authors

Gauthier Pasin¹, Christophe Iung, Fabien Gatti, Hans-Dieter Meyer

Affiliation

¹ 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

PMID: 17228949
DOI: 10.1063/1.2402920

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 (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.