Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is © the Owner Societies 2018
Supplementary Information for ”Theoretical determination of adsorption and ionisation energies of polycyclic aromatic hydrocarbons adsorbed on water ice”
Eric Michoulier,†,k Nadia Ben Amor,‡ Mathias Rapacioli,‡ Jennifer A. Noble,†
Jo¨elleMascetti,¶ C´elineToubin,† and Aude Simon∗,‡
†Lab. Phys. Lasers Atomes & Mol., Univ. Lille 1 & CNRS, UMR 8523, F-59655 Villeneuve D’Ascq, France. ‡Lab. Chim. & Phys. Quant. LCPQ IRSAMC, Univ. Toulouse [UPS] UPS & CNRS, UMR5626, 118 Route Narbonne, F-31062 Toulouse, France. ¶Institut des Sciences Mol´eculaires (ISM), Universit´ede Bordeaux & CNRS, UMR 5255, 351 Cours de la Lib´eration, F-33405 Talence, France. §Lab. Chim. & Phys. Quant. LCPQ IRSAMC, Univ. Toulouse [UPS] UPS & CNRS, UMR5626, 118 Route Narbonne, F-31062 Toulouse, France. kCurrent address: Lab. Coll. Atom. & React. LCAR IRSAMC, Univ. Toulouse [UPS] UPS & CNRS, UMR5589, 118 Route Narbonne, F-31062 Toulouse, France.
E-mail: [email protected] Phone: +33 (0)5 61 25 88 73
1 t-OH=0.39 t-OH=0.22 CM3 − Mull t-OH=0.28 CCSD CBS limit −
Energy Kcal.mol-1 Energy −