An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters

Léo Dontot (1) , Nicolas Suaud (2) , Mathias Rapacioli (1) , Fernand Spiegelman (1)

1 MAD - Modélisation, Agrégats, Dynamique (LCPQ)
2 SEM - Systèmes étendus et magnétisme (LCPQ)

Domaines: Chimie théorique et/ou physique

Léo Dontot, Nicolas Suaud, Mathias Rapacioli, Fernand Spiegelman. An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters . Physical Chemistry Chemical Physics, 2016, 18 (5), pp.3545-3557. ⟨10.1039/c5cp06344b⟩. ⟨hal-01270665⟩