相关论文: A four-dimensional potential energy surface for th…
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…
Using a Li-6 nucleus beam extracted from the JINR Synchrophasotron at momentum 2.67A GeV/c a secondary beam was produced with a composition of 1% of He-6 and 99% of H-3 nuclei. Preliminary results on the features of nucleus-nucleus…
We study the energy levels of H$_2$ molecules in a superstrong magnetic field ($B\go 10^{12}$ G), typically found on the surfaces of neutron stars. The interatomic interaction potentials are calculated by a Hartree-Fock method with…
The vibrational quenching cross sections and corresponding low-temperature rate constants for the v = 1 and v = 2 states of CN- colliding with He and Ar atoms have been computed ab initio using new three dimensional potential energy…
We theoretically study slow collisions of NH$_3$ molecules with He atoms, where we focus in particular on the observation of scattering resonances. We calculate state-to-state integral and differential cross sections for collision energies…
A detailed interpretation of the detected emission lines of environments in which propyne (or methyl acetylene, CH$_3$CCH) is observed requires a knowledge of its collisional rate coefficients with the most abundant species in the…
We obtained high resolution (0."25 to 0."90) observations of HCN and HCO+ J=3-2 of the ultraluminous QSO galaxy Mrk231 with the IRAM Plateau de Bure Interferometer. We find luminous HCN and HCO+ 3-2 emission in the main disk and we detect…
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…
The long range potential of helium-helium interaction, which requires accurate 'ab initio' calculation, due to the small value of the potential depth, approximately 11 K (0.091 kJ/mol) at 2.96 angstrom, will be obtained in this study by an…
Neutron rich He nuclei have been investigated using relativistic mean field approach in co-ordinate space. Elastic partial scattering cross sections for proton scattering in inverse kinematics have been calculated using the theoretically…
We report the first full-dimensional potential energy surface (PES) and quantum mechanical close-coupling calculations for scattering of SiO due to H$_2$. The full-dimensional interaction potential surface was computed using the explicitly…
We report the results of a first-principles study of dissociative electron attachment to H2O. The cross sections are obtained from nuclear dynamics calculations carried out in full dimensionality within the local complex potential model by…
The continuum of $^{10}$He nucleus is studied theoretically in a three-body $^{8}$He+$n$+$n$ model basing on the recent information concerning $^9$He spectrum [Golovkov, \textit{et al.}, Phys. Rev. C \textbf{76}, 021605(R) (2007)]. The…
The hybridization of the single-excitation branch with the two-excitation continuum is reconsidered from the theoretical point of view by including the effect of the interference term between one and two excitations. The phenomenological…
A benchmark study has been carried out on the ground-state potential curve of the hydroxyl anion, OH^{-}, including detailed calibration of both the 1-particle and n-particle basis sets. The CCSD(T) basis set limit overestimates $\omega_e$…
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, $\mathrm{Li_{2}(He)_{n}}$,…
A very accurate, (HF)$_2$ potential energy surface (PES) due to Huang et al. (J. Chem. Phys., 150, 154302 (2019)) is used to calculate the energy levels of the HF dimer by solving the nuclear-motion Schr\"{o}dinger equation using…
The automated development of a new ab initio full-dimensional potential energy surface (PES) is reported for the CH$_4\cdot$F$^-$ complex using the ROBOSURFER program package. The new potential provides a near-spectroscopic quality…
Using state-of-the-art ab initio interaction-induced dipole and potential-energy surfaces for hydrogen-helium (H2-He) pairs, we compute the rototranslational collision-induced absorption coefficient at 40-400 K for frequencies covering…
Cold, neutral hydroxyl radicals are Stark decelerated and confined within a magnetic trap consisting of two permanent ring magnets. The OH molecules are trapped in the ro-vibrational ground state at a density of $\sim10^{6}$ cm$^{-3}$ and…