http://hdl.handle.net/10366/166861 2026-04-22T09:49:18Z http://hdl.handle.net/10366/167200 [ES]Superficies de Energía Potencial y otros datos generados durante el proyecto. 2025-01-01T00:00:00Z http://hdl.handle.net/10366/153158 [EN]We report quantum calculations involving the dynamics of energy-transfer processes taking place in Interstellar environments and involving the title molecular species which are part of the anionic molecular chains labeled as cyanopoyines which have very recently been observed in molecule-rich Circumstellar Envelopes. We first carried out new ab initio calculations for the C 7 N − involving its interaction potential with He atoms and therefore obtained state-to-state rotationally inelastic cross sections and rate coefficients over the relevant range of temperatures for both long chains and regarding the state-changing processes which have been very recently observed as radiative transitions for either molecule. The similarities and differences between such species and the comparative efficiencies of collisional rate coefficients with radiative coefficients are analysed and discussed.f Their significance on affecting internal state populations in ISM environments where the title anions are present is discussed. 2023-01-01T00:00:00Z http://hdl.handle.net/10366/153091 [EN] Assuming a delta pulse excitation, quantum wavepackets are propagated on the excited state manifold in the energy range from 3.4-5.0 eV for coronene and 2.4-3.5 eV for circumcoronene to study the time evolution of the states as well as their lifetimes. The full-dimensional (102 and 210 degrees of freedom for coronene and circumcoronene respectively) non-adiabatic dynamics simulated with the ML-MCTDH method on twelve coupled singlet electronic states show that the different absorption spectra are only due to electronic delocalisation effects that change the excited state energies, but the structural dynamics in both compounds are identical. Breathing and tilting motions drive the decay dynamics of the electronic states away from the Frank-Condon region independently of the size of the aromatic system. This promising result allows the use of coronene as a model system for the dynamics of larger polycyclic aromatic hydrocarbons (PAHs) and graphene one dimensional sheets or nanoflakes. 2023-01-01T00:00:00Z