Rotational profiles of molecular absorption bands in astrophysically relevant conditions: ab-initio approach

Details Rotational profiles of molecular absorption bands in astrophysically relevant conditions: ab-initio approach Rotational profiles of molecular absorption bands in astrophysically relevant conditions: ab-initio approach

May 2004

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2004cmats..30...92m&link_type=abstract

Computational Materials Science, 30, 92-97

Physics

Condensed Matter

Materials Science

Scientific paper

A theoretical study of rotational profiles of molecular absorption bands is essential for direct comparison with observations of diffuse interstellar bands. Applications using a Gaussian quantum-chemical approach within density functional theory 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.

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