相关论文: Reactions between cold methyl halide molecules and…
The potential energy surface (PES) describing the interactions between $\mathrm{Li_{2}(^{1}\Sigma_{u}^{+})}$ and $\mathrm{^{4}He}$ and an extensive study of the energies and structures of a set of small clusters, $\mathrm{Li_{2}(He)_{n}}$,…
Alkaline-earth-like transition-metal atoms such as Zn and Cd are promising candidates for precision measurements and quantum many-body physics experiments. Here, we theoretically investigate the properties of diatomic molecules containing…
To study the electrochemical reaction on surfaces, phase interfaces, and crack surfaces in the lithium ion battery electrode particles, a phase-field model is developed, which describes fracture in large strains and anisotropic…
Thermodynamics analysis of oxidation-reduction reactions between metal melt and slag (1) provides answers to certain practical issues such as the path of specific chemical reactions, final (equilibrium) phase composition, and the elements…
Using electron-induced X-ray emission spectroscopy (XES), we have studied two Al/Ni periodic multilayers that differ only by their annealing temperature: as-deposited and annealed at 115C. Our aim is to show that XES can provide further…
In this work we study the charge-exchange reaction to Isobaric Analog State using two types of transition densities. We show that for projectiles that do not probe the interior of the nucleus but mostly the surface of this nucleus, distinct…
Studies on the interactions between an alkali atom and an alkaline earth ion at low energy are important in the field of cold chemistry. In this paper we, extensively, study the structure, interactions, and dynamics of (MgCs)$^+$ molecular…
The preparation of a quantum degenerate gas of heteronuclear molecules has been an outstanding challenge. We use path integral Quantum Monte Carlo simulations to understand the role of interactions and finite temperature effects in the…
Accurate potential energy surfaces (PESs) have been determined for the $^3$A$'$ and $^3$A$''$ states of N$_2$O using electronic structure calculations at the multireference configuration interaction level with Davidson correction (MRCI+Q)…
The reactions of ground state atomic carbon, C(3P), are likely to be important in astrochemistry due to the high abundance levels of these atoms in the dense interstellar medium. Here we present a study of the gas-phase reaction between…
Recent astronomical observations have shown that interstellar complex organic molecules (COMs) exist even in cold environments ($\sim$10 K), while various interstellar COMs have conventionally been detected in the hot gas ($\gtrsim$ 100 K)…
A close coupling quantum-mechanical calculation is performed for rotational energy transfer in a HD+HD collision at very low energy, down to the ultracold temperatures: $T \sim 10^{-8}$ K. A global six-dimensional H$_2$-H$_2$ potential…
Physical mechanisms of the interaction of cold plasmas with organic surfaces are discussed. Trapping of plasma ions by the CH2 groups of polymer surfaces resulting in their electrical charging is treated. Polyethylene surfaces were exposed…
Rate of a reaction is enhanced by increase in temperature, partial pressure or the concentration of reactants, and/or via use of a catalyst or an enzyme. Whereas the former increases the probability of collision rate between different…
Machine-learned potential energy surfaces (PESs) for molecules with more than 10 atoms are typically forced to use lower-level electronic structure methods such as density functional theory and second-order Moller-Plesset perturbation…
We present a theoretical investigation of reactive and non-reactive collisions of Li and Rb atoms with C$_{2}^{-}$ molecular anions at low temperatures in the context of sympathetic cooling in hybrid trap experiments. Based on recently…
Dimethyl ether is one of the most abundant interstellar complex organic molecules. Yet its formation route remains elusive. In this work, we have performed electronic structure and kinetics calculations to derive the rate coefficients for…
An Antisymmetrized Molecular Dynamics model is used to explore the collision of $^{114}$Cd projectiles with $^{92}$Mo target nuclei at E/A=50 MeV over a broad range in impact parameter. The atomic number (Z), velocity, and emission pattern…
Chemical processes on the surface of icy grains play an important role in the chemical evolution in molecular clouds. In particular, reactions involving non-energetic hydrogen atoms accreted from the gaseous phase have been extensively…
The free energy of mixing and the entropy of mixing for Cu$_{x}$Al$_{1-x}$ liquid binary alloys have been systematically investigated by using the electronic theory of metals along with the perturbation approach at a thermodynamic state…