相关论文: Thermal and Vibrationally Activated Decomposition …
Analysis of kinetic literature suggests several electronic rearrangements above 600K involving O- (subperoxides) in YBa2Cu3Oy. Slow cooling to 260K produces a Tc=50K level with conventional plane and cell volume contracted varieties (P-V-),…
Roaming reactions involving a neutral fragment of a molecule that transiently wanders around another fragment before forming a new bond are intriguing and peculiar pathways for molecular rearrangement. Such reactions can occur for example…
Investigating how formamide forms in the interstellar medium is a hot topic in astrochemistry, which can contribute to our understanding of the origin of life on Earth. We have constructed a QM/MM model to simulate the hydrogenation of…
Kinetics of molecular oxygen / Au (001) surface interaction has been studied at high temperature and near atmospheric pressures of O2 gas with in situ x-ray scattering measurements. We find that the hexagonal reconstruction (hex) of Au…
When two solids are separated by a vacuum gap of thickness smaller than the wavelength of acoustic phonons, the latter can tunnel across the gap thanks to van der Waals forces or electrostatic interactions. Here we show that these…
We observe a thermo-mechanical effect when a chemical potential difference is created by a temperature difference imposed between two liquid reservoirs connected to each other through Vycor rods in series with solid hcp 4He. By creating a…
We use transient absorption spectroscopy to monitor the ionization and dissociation products following two-photon excitation of pure liquid water. The two decay mechanisms occur with similar yield for an excitation energy of 9.3 eV, whereas…
Time-resolved vibrational spectroscopy constitutes an invaluable experimental tool for monitoring hot-carrier induced surface reactions. However, the absence of a full understanding on the precise microscopic mechanisms causing the…
The role of viscous stress in heating of the fuel mixture in deflagration-to-detonation transition in tubes is studied both analytically and numerically. The analytical theory is developed in the limit of low Mach number; it determines…
The atmospheric reaction of H$_2$S with Cl has been reinvestigated to check if, as previously suggested, only explicit dynamical computations can lead to an accurate evaluation of the reaction rate because of strong recrossing effects and…
A heavy-impact vibrational excitation and dissociation model for CO$_2$ is presented. This state-to-state model is based on the Forced Harmonic Oscillator (FHO) theory which is more accurate than current state of the art kinetic models of…
The gas-phase reaction of $\mathrm{O}+\mathrm{H}_3^+$ has two exothermic product channels, $\mathrm{OH}^+ +\mathrm{H}_2$ and $\mathrm{H}_2\mathrm{O}^+ +\mathrm{H}$. In the present study, we analyze experimental data from a merged-beams…
This study focuses on the formation of two molecules of astrobiological importance - glycolaldehyde (HC(O)CH2OH) and ethylene glycol (H2C(OH)CH2OH) - by surface hydrogenation of CO molecules. Our experiments aim at simulating the CO…
The long-searched C-H stretches of the fundamental ions CH$^+$ and $^{13}$CH$^+$ have been observed for the first time in the laboratory. For this, the state-dependent attachment of He atoms to these ions at cryogenic temperatures has been…
Formic acid (HCOOH) and carbon dioxide (CO2) are simple species that have been detected in the interstellar medium. The solid-state formation pathways of these species under experimental conditions relevant to prestellar cores are primarily…
Quasi-classical trajectory (QCT) calculations were conducted on the newly developed full-dimensional potential energy surface, PES-2023, to analyse two critical aspects: the influence of vibrational versus translational energy in promoting…
Nonlinear dynamics procedures as well as spectral-correlation analysis are used for the acoustical response of consecutive physical-chemical stages of the organic self-propagating high-temperature synthesis. The transient nature of…
This paper analyzes turbulence-chemistry interactions for an n-dodecane-air flame, focusing on the degree to which fuel oxidation pathways change in turbulent flames relative to their corresponding laminar flames. This work is based on a…
Atomic-scale chemical modification of surface-adsorbed ethyl groups on Si(001) was induced and studied by means of scanning tunneling microscopy. Tunneling at sample bias > +1.5V leads to tip-induced C-H cleavage of a $\beta$-hydrogen of…
Resonant vibrational and rotation-vibration excitation cross sections for electron-CO scattering are calculated in the 0-10 eV energy range for all 81 vibrational states of CO, assuming that the excitation occur via the 2{\Pi} shape…