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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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[hal-02491991] Theoretical investigation of the electronic relaxation in highly excited chrysene and tetracene: The effect of armchair vs zigzag edge

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[hal-01685236] Electronic field emission models beyond the Fowler-Nordheim one

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[hal-02349768] A three dimensional numerical quantum mechanical model of field electron emission from metallic surfaces covered with carbon adsorbates

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Keywords

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