Modeling the IR spectra of acetaldehyde from a new vibrational configuration interaction method

Didier Bégué (1) , Claude Pouchan (1)

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

In this paper we present a new vibrational configuration interaction method known as a parallel vibrational multiple window configuration interaction P-VMWCI which generates several VCI matrices and enables the variational treatment of medium size molecular systems. Application to acetaldehyde gives a new interpretation of the MIR experimental data. © 2007 American Institute of Physics.

Domaines: Chimie théorique et/ou physique

Didier Bégué, Claude Pouchan. Modeling the IR spectra of acetaldehyde from a new vibrational configuration interaction method. Computation in Modern Science and Engineering, 2007, Unknown, Unknown Region. pp.14-18, ⟨10.1063/1.2836025⟩. ⟨hal-01598727⟩