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[en] We present the results of a detailed study of the first accurate 3D ground state interaction potential energy surface (PES) of the Ne–Li2 system by quantum calculations using the coupled-cluster singles and doubles excitation approach with perturbative treatment of triple excitations [CCSD(T)]. The calculations were carried out for the frozen molecular equilibrium geometries and for an extensive range of the remaining two Jacobi coordinates, R and θ, for which a total of about 1976 points is generated for the surface. Mixed basis sets, aug-cc-pVTZ for the Ne atom and cc-pCVTZ for the Li atom, with an additional (3s3p2d2f1g) set of midbond functions are used. The ab initio points on the PES are fitted to a 96-parameter algebraic form with an average absolute error of 0.00000255% and a maximum error less than 0.00888%. The experimental results are compared with our ab initio potential surface calculations. Our PES gives more accurate results along with the experimental data.
[en] Non-adiabatic dynamical calculations are carried out for the reaction on the diabatic potential energy surfaces of Wang et al. (Sci. Rep. 2018, 8, 17960) by using the time-dependent wave packet method. The state-to-state integral cross sections and differential cross sections of two reaction channels (NaH/NaD+D/H) are calculated for collision energy up to 0.4 eV. The cross section branching ratio indicates that the dominant reaction channel changes from NaD+H to NaH+D when the collision energy is larger than 0.227 eV. The products from two reaction channels both prefer to form in vibrationally cold but rotationally hot states, and they both tend to forward scattering. (paper)
[en] The molecular dynamic simulation of lithium niobate thin films deposited on silicon substrate is carried out by using the dissipative particle dynamics method. The simulation results show that the Si (111) surface is more suitable for the growth of smooth LiNbO_3 thin films compared to the Si(100) surface, and the optimal deposition temperature is around 873 K, which is consistent with the atomic force microscope results. In addition, the calculation molecular number is increased to take the electron spins and other molecular details into account. (paper)