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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.

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

(14/12/2020)  

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

(24/03/2021)  

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

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(12/03/2021)  

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

(17/11/2020)  

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

(27/05/2021)  

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

(04/05/2021)  

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

(13/11/2020)  

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

(16/11/2020)  

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

(18/05/2021)  

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

(09/02/2021)  

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

(08/12/2020)  

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

(11/06/2021)  

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

(09/04/2021)  

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Keywords

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