Eur. Phys. J. D (2013) 67: 93
https://doi.org/10.1140/epjd/e2013-30741-2

Regular Article

Forming metastable carbon-rich anions in planetary atmospheres: the case of diacetylene

¹ Department of Chemistry and CISM, The University of Rome ‘Sapienza’, P.le Aldo Moro 5, 00185 Rome, Italy
² CASPUR Supercomputing Consortium, Via dei Tizii 6, 00185 Rome, Italy
³ Department of Theoretical Chemistry, University of Bonn, 53121 Bonn, Germany

^a e-mail: francesco.gianturco@uniroma1.it

Received: 12 December 2012
Received in final form: 6 February 2013
Published online: 7 May 2013

Abstract

The quantum dynamics of free electrons interacting with diacetylene molecules (HCCCCH) under the conditions observed in planetary atmospheres (like those of Titan and Uranus) is analyzed using two different ab initio interaction and multichannel scattering methods as described in the main text. The locations of π^∗ and σ^∗ resonances, and their spatial features, are obtained with the clear presence of a low-energy (~2 eV) resonant state of π^*_u symmetry being established with both computational methods. The consequences of such findings with respect to the interstellar medium (ISM) observations are discussed and further model studies for dissociative anionic stabilization paths are suggested.