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[hal-02156273] Non-adiabatic molecular dynamics investigation of the size dependence of the electronic relaxation in polyacenes

(10/05/2021)  
The Tully’s fewest switches surface hopping algorithm is implemented within the framework of the time-dependent density functional based tight binding method (TD-DFTB) to simulate the energy relaxation following absorption of a UV photon by polycyclic aromatic hydrocarbons (PAHs). This approach is used to study the size effect on the ultrafast dynamics in excited states for a special class of PAH species called polyacenes. We determine the dynamical relaxation times and discuss the underlying mechanisms. Our results show that there is a striking alternation in decay times of the brightest singlet state for neutral polyacenes with 3 to 6 aromatic cycles. The alternation corresponds to an order-of-magnitude variation between roughly 10 and 100 fs and is correlated with a qualitatively similar alternation of energy gaps between the brightest state and the state lying just below in energy.

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Keywords

Transport électronique Effets inélastiques CONICAL INTERSECTION Fonction de Green hors-équilibre Quantum dynamics Effets isotopiques Extra dimension Diels-Alder reaction Ab initio calculations Contrôle cohérent Ejection Non-equilibrium Green's function ELECTRON-NUCLEAR DYNAMICS Drops Casimir effect Atomic collisions ENERGY Coordonnées hypersphériques elliptiques COHERENT CONTROL DIFFERENTIAL CROSS-SECTIONS DENSITY Coherent control Slow light Photophysics MODEL ENTROPY Calcium Cesium CLASSICAL TRAJECTORY METHOD ELECTRON DYNAMICS Deformation STATE Dynamique moléculaire quantique Cosmological constant DISSIPATION Electronic Structure Effets de propagation Wave packet interferences Ab-initio 4He-TDDFT simulation Dynamique quantique AR Anharmonicity ATOMS Coulomb presssure DEPENDENT SCHRODINGER-EQUATION Dark energy Agrégats Molecules Cluster WAVE-PACKET DYNAMICS Electric field ALGORITHM Excitation energy transfer EET Theory Collision frequency Cope rearrangement Alkali-halide Composés organiques à valence mixte Energy spectrum Cryptochrome Effets transitoires Collisions des atomes QUANTUM OPTIMAL-CONTROL COLLISION ENERGY Tetrathiafulvalene Muonic hydrogen Half revival DFTB DRIVEN ELECTRONIC BUBBLE FORMATION CAVITY Clusters Rydberg atoms Théorie de la fonctionnelle de la densité Excited states DEMO Density functional theory Dynamics DYNAMICS Ultrashort pulses Electrostatic accelerators Dynamique mixte classique Electronic transport inelastic effects Dissipative quantum methods Close-coupling COMPLEX ABSORBING POTENTIALS MCTDH Atomic clusters Transitions non-adiabatiques Bohmian trajectories Dynamique non-adiabatique CHEMICAL-REACTIONS Propagation effects Electron-surface collision Electron transfer Classical trajectory ENTANGLEMENT Collisions ultra froides Dissipative dynamics