Vibrational analysis from Quantum Mechanic molecular dynamics trajectories

Philippe Carbonnière (1) , Alain Dargelos (1) , Claude Pouchan (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

In this paper we report a vibrational analysis from Quantum Mechanic dynamic DFT based approaches. After a brief presentation of the dynamic simulation using the Atom Centered Density Matrix Propagation (ADMP) formalism, we compare in the case of methyl amidogen the vibrational spectra obtained from a Vibrational Configuration Interaction formalism and the molecular Dynamic approach. Except for the CH stretching modes, the results converge giving a good agreement with the experimental data. The second example concerns a larger sized molecular system, the Glycine radical. An interpretation of all the fundamental bands is given in the MIR area between 150 to 4000 cm-1. © 2007 American Institute of Physics.

Domaines: Chimie théorique et/ou physique

Philippe Carbonnière, Alain Dargelos, Claude Pouchan. Vibrational analysis from Quantum Mechanic molecular dynamics trajectories. Computational Methods in Science and Engineering:, 2007, Unknown, Unknown Region. pp.329-336, ⟨10.1063/1.2827016⟩. ⟨hal-01598728⟩