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

(14/12/2020)  
Collisions of electronically excited krypton dimers with krypton atoms are studied using a hybrid (quantum-classical) dynamical method, semi-empirical diatomics-in-molecules electronic Hamiltonian, and Monte Carlo modeling. Krypton dimer mobility in krypton gas and dimer disappearance rate constants have been calculated for a broad range of the reduced electric field and five lowest excited electronic states of the dimer ion. Comparison with calculations recently reported for the electronic ground-state krypton dimer ion and with available experimental data is also provided. Two groups of the electronic states of the krypton dimer ion, resulting from a spin-orbit induced splitting, have been analyzed separately. Importantly, for both groups of states, the theoretical results bracket the experimental ones, therefore, considering mixtures of electronically excited states may strongly improve the agreement between theory and experiment. In addition, the effect of rotational-vibrational excitations in electronically excited krypton dimer ions is assessed and shown to also lead to an improved agreement between theory and experiment.

[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

(27/11/2020)  

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

(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

(17/11/2020)  

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

(09/04/2021)  

[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

(08/04/2021)  

[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

(17/03/2021)  

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

(09/04/2021)  

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

(29/02/2020)  

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Keywords

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