相关论文: Reactions between cold methyl halide molecules and…
Two isotopic chemical reactions, $\mathrm{Ne}^*$ + NH$_3$, and $\mathrm{Ne}^*$ + ND$_3$, have been studied at low collision energies by means of a merged beams technique. Partial cross sections have been recorded for the two reactive…
We investigate the charge transfer mechanism in the collisions of helium ions on nitric oxide using a molecular description framework with consideration of the orientation of the projectile toward the target. The anisotropy of the collision…
Ultracold collisions between spin-polarized Na atoms and vibrationally excited Na_2 molecules are investigated theoretically, using both an inelastic formalism (neglecting atom exchange channels) and a reactive formalism (including atom…
The inelastic cross sections and rate coefficients for the rotational excitation of methanimine (CH$_2$NH) by cold H$_2$ have been determined quantum mechanically based on a new highly correlated five-dimensional potential energy surface.…
We present a theory for rigorous quantum scattering calculations of probabilities for chemical reactions of atoms with diatomic molecules in the presence of an external electric field. The approach is based on the fully uncoupled basis set…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…
Ultracold collisions between Cs atoms and Cs2 dimers in the electronic ground state are observed in an optically trapped gas of atoms and molecules. The Cs2 molecules are formed in the triplet ground state by cw-photoassociation through the…
Acetaldehyde (CH$_3$CHO) is one of the most detected interstellar Complex Organic Molecule (iCOM) in the interstellar medium (ISM). These species have a potential biological relevance, as they can be precursors of more complex species from…
The preparation of mixed crystals of NaBr and KBr from melt as well as their physical characterization have been reported. Electrical measurements were carried out at various temperatures, which showed that their conductivity increases with…
We theoretically investigate the interaction between a single molecule and a metallic nanoparticle. We develop a general quantum mechanical description for the calculation of the enhancement of radiative and non-radiative decay channels for…
The potential energy surface (PES) is crucial for interpreting a variety of chemical reaction processes. However, predicting accurate PESs with high-level electronic structure methods is a challenging task due to the high computational…
In this study, we aim to explore the effect of chirality on the phase behavior of active helical particles driven by two-temperature scalar activity. We first calculate the equation of state of soft helical particles of various intrinsic…
Recent advancements on the fabrication of organic micro- and nanostructures have permitted the strong collective light-matter coupling regime to be reached with molecular materials. Pioneering works in this direction have shown the effects…
We present quantum-theoretical studies of collisions between an open-shell S-state atom and a ^2Pi-state molecule in the presence of a magnetic field. We analyze the collisional Hamiltonian and discuss possible mechanisms for inelastic…
We report a set of adiabatic potential energy surfaces (PESs) for diiodomethane, including the ground electronic state and all excited states accessible via single-photon absorption near 260 nm. Although constrained to four dimensions,…
The closed integral equations for the interfacial tension as a function of external polarization at the liquid metal - ionic melt interface are derived. The version of Popel'-Pavlov isotherm is applied to the analysis of electrocapillary…
Context. Recent Monte Carlo simulations and laboratory studies of interstellar ices have proposed an alternative pathway involving the radical-molecule H-atom abstraction reaction in the overall mechanism of methanol (CH3OH) formation in…
The electrostatic interaction between metal spheres is an influential component in the assembly of many nanoscale materials in chemistry. Here we derive a method to calculate the energy and polarizations of metal spheres in arbitrary…
The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Non-bonded interactions are dominated by repulsive forces at short range and attractive dispersion forces at long…
Collisional excitation of light hydrides is important to fully understand the complex chemical and physical processes of atmospheric and astrophysical environments. Here, we focus on the NH(X3{\Sigma}-)-Ar van der Waals system. First, we…