Abstract: A theoretical study of rotational profiles of molecular absorption bands is essential for direct comparison with observations of diffuse interstellar bands. Applications using gaussian quantum-chemical approach within DFT are presented. Structural and vibrational properties of the polycyclic aromatic hydrocarbon ovalene cation (C32H14+) are obtained. We discuss the expected profile of the first electronic transition of such molecule, obtained with a Monte Carlo model of its rotation in the physical conditions of low temperatures and absence of collisions which are characteristic of the interstellar medium (ISM). (C) 2004 Elsevier B.V. All rights reserved.
Revised: January 23, 2012 |
Published: May 1, 2004
Citation
Malloci G., G. Mulas, G. Cappellini, G. Satta, I. Porceddu, and P. Benvenuti. 2004.Rotational Profiles of Molecular Absorption Bands in Astrophysically Relevant Conditions: Ab-Initio Approach.Computational Materials Science 30, no. 1-2:92-97.