相关论文: Thermal and Vibrationally Activated Decomposition …
It is demonstrated that the reaction path for a polyatomic molecule (applied to the HCO molecule) is easily calculated via ab-initio configuration interaction (CI) total energies. This Hamiltonian not only reproduces the CI calculations…
OH radicals play a key role as an intermediate in the water formation chemistry of the interstellar medium. For example the reaction of OH radicals with H$_2$ molecules is among the final steps in the astrochemical reaction network starting…
A cryogenic 22-pole ion trap apparatus is used in combination with a table-top pulsed IR source to probe weakly bound CH$^+$-He and CH$^+$-He$_4$ complexes by predissociation spectroscopy at 4 K. The infrared photodissociation spectra of…
The dielectric response of surface stabilized ferroelectric liquid crystals with chevron layer structure is studied within low and intermediate frequency ranges, characteristic for collective molecular excitations. By analytically solving…
A detailed modeling of simultaneous UV-photochemical and thermochemical processes in exoplanet atmosphere-like conditions is essential for the analysis and interpretation of a vast amount of current and future spectral data from exoplanets.…
A new type of traveling interface modulations has been observed in the NH$_3$ + O$_2$ reaction on a Rh(110) surface. A model is set up which reproduces the effect, which is attributed to diffusional mixing of two spatially separated…
Interstellar molecules are excellent tools for studying the physical and chemical environments of massive star-forming regions. In particular, vibrationally excited HC$_3$N (HC$_3$N*) lines are the key tracers for probing hot cores…
Understanding the ultrafast vibrational relaxation following photoexcitation of molecules in a condensed phase is essential to predict the outcome and improve the efficiency of photoinduced molecular processes. Here, the vibrational…
Studies of ion-molecule reactions at low temperatures are difficult because stray electric fields in the reaction volume affect the kinetic energy of charged reaction partners. We describe a new experimental approach to study ion-molecule…
Hydroxylamine (NH2OH) is one of the potential precursors of complex pre-biotic species in space. Here we present a detailed experimental study of hydroxylamine formation through nitric oxide (NO) surface hydrogenation for astronomically…
We discuss the formation of molecular oxygen in ultracold collisions between hydroxyl radicals and atomic oxygen. A time-independent quantum formalism based on hyperspherical coordinates is employed for the calculations. Elastic, inelastic…
A hybrid transport approach for the bulk evolution of viscous QCD matter produced in ultra-relativistic heavy-ion collisions is presented. The expansion of the dense deconfined phase of the reaction is modeled with viscous hydrodynamics…
Collisional (de-)excitation of H$_{2}$ by helium plays an important role in the thermal balance and chemistry of various astrophysical environments, making accurate rate coefficients essential for the interpretation of observations of the…
Water is an important reservoir species for oxygen in interstellar space and plays a key role in the physics of star formation through cooling by far-infrared emission. Whilst water vapour is present at high abundances in the outflows of…
We introduce vibrational heat-bath configuration interaction (VHCI) as an accurate and efficient method for calculating vibrational eigenstates of anharmonic systems. Inspired by its origin in electronic structure theory, VHCI is a selected…
When a sphere of one reactant is placed in the medium of another reactant with which it is hypergolic, a chemical reaction (modeled here as a zeroth-order one-step irreversible Arrhenius reaction) occurs at the common interface of the two…
The vibrational spectra of simple CH$_3^+$-Rg (Rg=He, Ne, Ar, Kr) complexes have been studied by vibrational configuration interaction (VCI) theory relying on multidimensional potential energy surfaces (PES) obtained from explicitly…
We report the results of quantum scattering calculations for the O($^3$P)+H$_2$ reaction for a range of collision energies from 0.4 to 4.4 eV, important for astrophysical and atmospheric processes. The total and state-to-state reactive…
Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH$^+$ interacting with He atoms. We further use them to investigate the quantum…
High level ab initio calculations were undertaken on the CH$_2$OO anion and neutral species to predict the electron affinity and anion photoelectron spectrum. The electron affinity of CH$_2$OO, 0.567 eV, and barrier height for dissociation…