Related papers: Three-body potential energy surface for parahydrog…
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…
Molecular adsorption at organic/metal interfaces depends on a range of mechanisms: covalent bonds, charge transfer, Pauli repulsion and van der Waals (vdW) interactions shape the potential energy surface (PES), making it key to…
In this work, we use the first-principle density-functional approach to study the electronic structure of a H atom adsorbed on the ideal Pt(111) and vicinal Pt(211) and Pt(331) surfaces. Full three-dimensional potential-energy surfaces (3D…
The cross sections of the $^3$He($\alpha$,$\alpha$)$^3$He and $^3$He($\alpha$,$\gamma$)$^7$Be reactions are studied at low energies using a simple two-body model in combination with a double-folding potential. At very low energies the…
The bound states of $^3$H and $^3$He have been calculated using the Argonne $v_{18}$ plus the Urbana three-nucleon potential. The isospin $T=3/2$ state have been included in the calculations as well as the $n$-$p$ mass difference. The…
Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab…
We propose a pseudopotential for the electron-electron Coulomb interaction to improve the efficiency of many-body electronic structure calculations. The pseudopotential accurately replicates the scattering properties of the Coulomb…
SiC$_2$ is a fascinating molecule due to its unusual bonding and astrophysical importance. In this work, we report the first global potential energy surface (PES) for ground-state SiC$_2$ using the…
Extended Bose-Hubbard models have been employed in the study of cold-atom systems with dipolar interactions. It is shown that, for a certain choice of the coupling parameters, there exists an integrable extended 3-site Bose-Hubbard model…
A recent modeling study of brightness ratios for CO rotational transitions in gas typical of the diffuse ISM by Liszt found the role of H collisions to be more important than previously assumed. This conclusion was based on quantum…
A new potential energy surface for the electronic ground state of the simplest triatomic anion H3- is determined for a large number of geometries. Its accuracy is improved at short and large distances compared to previous studies. The…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
Collisions of metastable antiprotonic helium atoms with atoms of the medium induce, among other processes, transitions between hyperfine structure (HFS) states, as well as shifts and broadening of microwave M1 spectral lines. In order to…
Using the Multi-Reference Configuration Interaction method, the adiabatic potential energy surfaces of Li3 are computed. The two lowest electronic states are bound and exhibit a conical intersection. By fitting the calculated potential…
The three body (triple dipole) interaction of Axilrod, Teller and Muto (ATM) contributes 5 to 10 % of the total energy of condensed phases of inert elements. It is shown in this paper for clusters and films that a much larger or smaller ATM…
Accurate and useful analytic approximations are developed for order parameter profiles and interfacial tensions of phase-separated binary mixtures of Bose-Einstein condensates. The pure condensates 1 and 2, each of which contains a…
A high-dimensional potential energy surface (PES) for CO interaction with the Au(111) surface is developed using a machine-learning algorithm. Including both molecular and surface coordinates, this PES enables the simulation of the recent…
We present a precise measurement of the cross section, proton and $\rm ^3He$ analyzing powers, and spin correlation coefficient $C_{y,y}$ for $p$-$\rm ^3He$ elastic scattering near 65 MeV, and a comparison with rigorous four-nucleon…
New calculations of the quasi-bound state in the $K^- pp$ system using Faddeev-type equations in AGS form with coupled $\bar{K}NN$ and $\pi \Sigma N$ channels were performed. A chiral $\bar{K}N$ potential together with phenomenological…
The Alt-Grassberger-Sandhas N-body theory is used to study interaction of eta-mesons with d, 3He, and 4He. Separable expansion of the subamplitudes is adopted to convert the integral equations into the quasi-two-body form. The resulting…