SciELO - Scientific Electronic Library Online

 
vol.52 número1Molecular adsorption of NO on a Pd4 cluster: A density functional theory (DFT) study índice de autoresíndice de materiabúsqueda de artículos
Home Pagelista alfabética de revistas  

Journal of the Mexican Chemical Society

versión impresa ISSN 1870-249X

Resumen

HIDALGO-OLGUIN, David Ricardo; VILLA, María; SENENT, María Luisa  y  MORA-DELGADO, Marco Antonio. Ethane Internal Rotation -Vibrational Hamiltonian. J. Mex. Chem. Soc [online]. 2008, vol.52, n.1, pp. 98-102. ISSN 1870-249X.

One of the main purposes of a theoretical spectroscopist is to propose a model to reproduce the xperimental spectra available in the literature as accurate and with as much physical information as possible. In this case it has been studied the Far infrared an Infrared spectra of non-rigid molecules, introducing in the Vibrational Potential their dependence on the large amplitude variables. The molecule that has been selected to test our proposed Hamiltonian is ethane which is a very well studied molecule. The molecule is a non-rigid molecule and their experimental spectra have been reported in the literature.

Palabras llave : Ethane; ab initio; FIR-IR Spectrum.

        · resumen en Español     · texto en Inglés     · pdf en Inglés