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