Related papers: Three-body potential energy surface for parahydrog…
We performed high-dimensional quantum dynamical calculations of the dissociative adsorption and associative desorption of hydrogen on Cu(111). The potential energy surface (PES) is obtained from density functional theory calculations. Two…
A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) for silane have been generated using high-level \textit{ab initio} theory. The PES, CBS-F12$^{\,\mathrm{HL}}$, reproduces all four fundamental term values…
Based on the many-body theory of metals in the third order of the perturbation expansion in electron-ion interaction pseudopotential, the potentials of pair and three-ion interactions are calculated in liquid lead, aluminium and beryllium…
In order to predict the potential energy surface (PES) from measured structure in equilibrium state, one should typically perform trial-and-error statistical thermodynamic simulation with assumed multibody interactions. Very recently, we…
A very accurate, (HF)$_2$ potential energy surface (PES) is constructed based on \ai\ calculations performed using the MOLPRO package at the CCSD(T) level of theory with an aug-cc-pvQz-F12 basis set at about 161~000 points. a higher…
Machine-learned potential energy surfaces (PESs) for molecules with more than 10 atoms are typically forced to use lower-level electronic structure methods such as density functional theory and second-order Moller-Plesset perturbation…
We present the first fully ab initio calculations of collision-induced broadening and shift of spectral lines in antiprotonic helium ($\bar{p}$He$^{+}$) perturbed by atomic helium. To overcome critical limitations of previous studies, we…
The particle exchange model of hadron interactions can be used to describe three-body scattering under the isobar assumption. In this study we start from the 3->3 scattering amplitude for spinless particles, which contains an…
We have used the hyperspherical adiabatic representation to describe the system of three identical bosons in an spin stretched state interacting by an attractive 1/r potential. A proposal has been made how such a system might be realized…
Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely understood. Simulating HAT is challenging due to the need…
In the interstellar medium (ISM), polycylic aromatic hydrocarbons (PAHs) are believed to be an important carbon reservoir, accounting for up to a quarter of all interstellar carbon in our galaxy. This makes the investigation of their…
Different models for conserved two- and three-body electromagnetic currents are constructed from two- and three-nucleon interactions, using either meson-exchange mechanisms or minimal substitution in the momentum dependence of these…
The construction of the potential energy surface (PES) of even a medium-sized molecule employing correlated theory, such as CCSD(T), is an arduous task due to the high computational cost. In this Letter, we report the possibility of…
For a particular case of three-body scattering in two dimensions, and matching analytical expressions at a transition point, we obtain accurate solutions for the hyperspherical adiabatic basis and potential. We find analytical expressions…
We study a system of $A$ identical interacting bosons trapped by an external field by solving ab initio the many-body Schroedinger equation. A complete solution by using, for example, the traditional hyperspherical harmonics (HH) basis…
The NH2 + O reaction represents a critical oxidation pathway in ammonia and hydrazine combustion, yet significant discrepancies persist in reported kinetics. Here, we generate a full-dimensional ground-state potential energy surface (PES)…
We study the $^6$He Borromean nucleus in coordinate representation within a three-body model with two-body potentials derived from cluster effective field theory (EFT). These potentials are originally developed in momentum space and Fourier…
We have determined an atom-surface interaction potential for the He$-$Bi$_2$Te$_3$(111) system by analysing ultrahigh resolution measurements of selective adsorption resonances. The experimental measurements were obtained using $^3$He…
State-of-the-art ab initio techniques have been applied to compute the potential energy surface for the lithium atom interacting with the lithium hydride molecule in the Born-Oppenheimer approximation. The interaction potential was obtained…
The non-symmetrized hyperspherical harmonics method for a three-body system, composed by two particles having equal masses, but different from the mass of the third particle, is reviewed and applied to the $^3$H, $^3$He nuclei and…