Skip to Main content Skip to Navigation

Last submission, any type of documents

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

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.

[hal-02308452] Mobility and dissociation of electronically excited Kr2+ ions in cold krypton plasma


[hal-02512355] Relaxation of electronic excitations in Kr-2(+) ions in cold krypton plasma


[hal-03013779] Mass–Metallicity Trends in Transiting Exoplanets from Atmospheric Abundances of H 2 O, Na, and K


[hal-02326863] Evidencing the relationship between isomer spectra and melting: the 20- and 55-atom silver and gold cluster cases


[hal-02385894] Structures and Energetics of Neutral and Cationic Pyrene Clusters


[hal-02959734] Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges


[hal-02512933] Density-functional tight-binding: basic concepts and applications to molecules and clusters


[hal-02516776] Electron Diffraction of Pyrene Nanoclusters Embedded in Superfluid Helium Droplets


[hal-02989143] Dependence upon charge of the vibrational spectra of small Polycyclic Aromatic Hydrocarbon clusters: the example of pyrene


[hal-02915964] Threshold collision induced dissociation of pyrene cluster cations


[hal-02129887] Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review


[tel-02863600] Propriétés structurales et spectroscopiques des agrégats d'hydrocarbures aromatiques polycycliques


[cea-02571500] A new set of atmosphere and evolution models for cool T–Y brown dwarfs and giant exoplanets


[tel-02508086] Network computing for ab initio modeling the chemical storage of alternative energy



Last submission with fulltext

Chargement de la page


Agrégats moléculaires Infrared spectroscopy HAP Charged system and open shell Dynamique moléculaire SCC-DFTB Electronic Structure PAH Molecular dynamics Free energy surface 2 Electronic structure Atrazine Chimie quantique Fi MOLECULE Barium Anharmonic Infrared Spectroscopy ISM lines and bands Au147 Fenhexamid Configuration interaction Dynamique électronique Biodegradation Charge resonance J 52 LYING ELECTRONIC STATES Carbonaceous grains Finite-temperature effects Brown dwarfs ISM molecules CAH Agrégats protonés Energie renouvelable CONFIGURATION-INTERACTION Catalysis Charge transfer state Ionizing radiation Benzene MS-CASPT2 Line profiles / brown dwarfs Champ de forces Hv 52 EMISSION-SPECTRA Clusters MAGNESIUM DEUTERIDE DFTB Catalyse Fenhexamide Astrochemistry Quantum chemistry Auxiliary density functional theory Clay mineral Argon Dftb 22 pole cryogenic ion trap DUST Dynamique Moléculaire Car-Parrinello Amorphous DFTB-CI Gold Ionisation Mass spectrometry Femtochimie Carbon cluster Laboratory astrophysics Dusty plasma Excited states GALAXIES Car-Parrinello molecular dynamics EXTENDED RED EMISSION Metamitron INFRARED-EMISSION Electron and nuclear dynamics DFT Force fields Collision Induced Dissociation MINI-SYMPOSIUM SPECTROSCOPY OF INTERFACES Effets de température Matrice de gaz rare 1 Density Functional Theory Infrared ISM Molecular clusters Methods laboratory molecular IR EMISSION Modeling Approche mixte quantique/classique Metadynamics Density functional theory Interstellar extinction Chemical shift FAR-IR Ion trap Nanoparticles Argile Interaction de configurations Alanine dipeptide CONSTANTS