Related papers: Highly accurate HF dimer ab initio potential energ…
Potential Energy Surface for the ($\mathrm{\bar{p}} - \mathrm{He}^{2+} - \mathrm{He}$) system is calculated in the framework of the restricted (singlet spin state) Hartree-Fock method with subsequent account of the electronic correlations…
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…
Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…
An analytical representation for the potential energy curve for the ground state $X^1\Sigma^+$ of the hydrogen fluoride molecule (HF) is presented in the frame of the Born-Oppenheimer approximation. The analytical expression for the…
Two-photon UV-photolysis of hydrogen sulfide molecules is applied to produce hydrogen molecules in highly excited vibrational levels in the \X\ electronic ground state, up to the dissociation energy and into the quasibound region.…
The James Webb Space Telescope enabled the first detection of several rovibrational emission lines of HD in the Orion Bar, a prototypical photodissociation region. This provides an incentive to examine the physics of HD in dense and strong…
We generate the equation of state (EOS) of solid parahydrogen using a path-integral Monte Carlo (PIMC) simulation based on a highly accurate first-principles adiabatic hindered rotor (AHR) potential energy curve for the parahydrogen dimer.…
We present an isotropic ab initio (para-H$_2$)$_4$ four-body interaction potential energy surface (PES). The electronic structure calculations are performed at the correlated coupled-cluster theory level, with single, double, and…
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…
Inelastic low-energy (0--1 eV) collisions of electrons with HeH$^+$ cations are treated theoretically, with a focus on the rovibrational excitation and dissociative recombination (DR) channels. In an application of {\it ab initio}…
This paper presents two new adiabatic, global potential energy surfaces (PESs) for the two lowest $^3A'$ and $^3A''$ electronic states of the O($^3P$)+H$_2$ system. For each of these states, ab initio electronic energies were calculated for…
Hybrid density functional (HDF) approximations usually deliver higher accuracy than local and semilocal approximations to the exchange-correlation functional, but this comes with drastically increased computational cost. Practical…
The elastic electroproduction of phi mesons is studied at HERA with the H1 detector for photon virtualities 1 < Q^2 < 15 GeV^2 and hadronic centre of mass energies 40 < W < 130 GeV. The Q^2 and t dependences of the cross section are…
``$\Delta$-machine learning" refers to a machine learning approach to bring a property such as a potential energy surface (PES) based on low-level (LL) density functional theory (DFT) energies and gradients to close to a coupled cluster…
Carbon monoxide is a simple molecule present in many astrophysical environments, and collisional excitation rate coefficients due to the dominant collision partners are necessary to accurately predict spectral line intensities and extract…
The collision-energy resolved rate coefficient for dissociative recombination of HD+ ions in the vibrational ground state is measured using the photocathode electron target at the heavy-ion storage ring TSR. Rydberg resonances associated…
A quantum electrodynamics (QED) correction surface for the simplest polyatomic and polyelectronic system H$_3^+$ is computed using an approximate procedure. This surface is used to calculate the shifts to vibration-rotation energy levels…
Insufficient instrument thermo-mechanical stability is one of the many roadblocks for achieving 10cm/s Doppler radial velocity (RV) precision, the precision needed to detect Earth-twins orbiting Solar-type stars. Highly temperature and…
A four-dimensional potential energy surface for the interaction between He and HCN with vibrational bending is presented. Ab initio calculations were carried out at the coupled-cluster level with single and double excitations and a…
This work concerns \emph{ab initio} calculations of the complete potential energy curve and spectroscopic constants for the ground state $X^1\Sigma_g^+$ of the beryllium dimer, Be$_2$. High accuracy and reliability of the results is one of…