Related papers: Thermal Activation of Methane by MgO$^+$: Temperat…
Molecular dynamics simulations have been performed to determine the three-phase coexistence temperature for a methane hydrate system in equilibrium with a NaCl solution and a methane gas phase. The direct coexistence technique is used…
Ring polymer molecular dynamics (RPMD) is an accurate method for calculating thermal chemical reaction rates. It has recently been discovered that low-temperature calculations are strongly affected by the simulation parameters. Here, for…
The experimental results of studying the resistivity and magnetic susceptibility are presented for the single crystal La(1-x)Sr(x)MnO(3) (x=0.15;0.175) and CaMnO(3-d). We revealed the temperature dependence of the magnetic component of…
The experimental determination of the reaction rate coefficients for production and destruction of $\text{HCN}^+$ and $\text{HNC}^+$ in collisions with $\text{H}_2$ is presented. A variable temperature 22 pole radio frequency ion trap was…
We have measured the reaction of O + H3+ forming OH+ and H2O+. This is one of the key gas-phase astrochemical processes initiating the formation of water molecules in dense molecular clouds. For this work, we have used a novel merged…
The prediction of product translational, vibrational, and rotational energy distributions for arbitrary initial conditions for reactive atom+diatom collisions is of considerable practical interest in atmospheric re-entry. Due to the large…
In cold molecular clouds, UV photolysis of icy grain mantles generates radicals that lead to new molecule formation. When radical diffusion is limited by low temperatures, oxygen atom addition and insertion reactions, enabled by photolysis…
Rate constants have been measured for the C(3P) + CH3CN reaction between 50 K and 296 K using a continuous-flow supersonic reactor. C(3P) atoms were created by the in-situ pulsed laser photolysis of CBr4 at 266 nm, while the kinetics of…
The decomposition and chemical dynamics for vibrationally excited syn-CH$_3$CHOO is followed based on statistically significant numbers of molecular dynamics simulations. Using a neural network-based reactive potential energy surface,…
The moon-forming impact and the subsequent evolution of the proto-Earth is strongly dependent on the properties of materials at the extreme conditions generated by this violent collision. We examine the high pressure behavior of MgO, one of…
Aims: The production of saturated organic molecules in hot cores and corinos is not well understood. The standard approach is to assume that, as temperatures heat up during star formation, methanol and other species evaporate from grain…
The catalytic activities of the atomic Y-, Ru-, At-, In-, Pd-, Ag-, Pt-, and Os- ions have been investigated theoretically using the atomic Au- ion as the benchmark for the selective partial oxidation of methane to methanol without CO2…
The reaction dynamics of O(3P) + O2(3Sigma_g-) collisions in the O3(1A') electronic ground state is characterized on a high-level MRCI+Q/aug-cc-pVQZ potential energy surface represented as a reproducing kernel. For the atom exchange…
Ceramic samples, produced by conventional sintering method in ambient air, 6H-SrMnO$_3$(6H-SMO), 15R-BaMnO$_3$(15R-BMO), 4H-Ba$_{0.5}$Sr$_{0.5}$MnO$_3$(4H-BSMO) were studied. In the XRD measurements for SMO the new anomalies of the lattice…
Cross sections and rate coefficients for rovibronic excitation of the CH$^+$ ion by electron impact and dissociative recombination of CH$^+$ with electrons are evaluated using a theoretical approach combining an R-matrix method and…
MgO is an abundant mineral in the rocky mantle of terrestrial planets, but its melting behaviors remain enigmatic. Here we introduce a simple theoretical model to investigate the B1-liquid transition of MgO up to 370 GPa. Vibrational free…
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…
We calculated reaction rate constants including atom tunneling of the reaction of dihydrogen with the hydroxy radical down to a temperature of 50 K. Instanton theory and canonical variational theory with microcanonical optimized…
A comprehensive multi-electronic-state model for OH + HO2 -> O2 + H2O has been developed through extensive multi-reference configuration interaction (MRCI) calculations, aiming to elucidate two key experimental observations: (1) an…
Thermal rate coefficients for the astrochemical reaction C + CH$^+$ $\to$ C$_2^+$ + H were computed in the temperature range 20-300 K by using novel rate theory based on ring polymer molecular dynamics (RPMD) on a recently published…