SciELO - Scientific Electronic Library Online

vol.52 issue1Molecular adsorption of NO on a Pd4 cluster: A density functional theory (DFT) study author indexsubject indexsearch form
Home Pagealphabetic serial listing  

Services on Demand




Related links

  • Have no similar articlesSimilars in SciELO


Journal of the Mexican Chemical Society

Print version ISSN 1870-249X


HIDALGO-OLGUIN, David Ricardo; VILLA, María; SENENT, María Luisa  and  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.

Keywords : Ethane; ab initio; FIR-IR Spectrum.

        · abstract in Spanish     · text in English     · English ( pdf )


Creative Commons License All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License