Related papers: Three-body potential energy surface for parahydrog…
The atom-exchange and atomization dissociation dynamics for the N($^4$S) + N$_2(^1 \Sigma_{\rm g}^+)$ reaction is studied using a reproducing kernel Hilbert space (RKHS)-based, global potential energy surface (PES) at the…
The two most recently published potential energy surfaces (PESs) for the HeH$_2$ complex, the so-called MR (Muchnick and Russek) and BMP (Boothroyd, Martin, and Peterson) surfaces, are quantitatively evaluated and compared through the…
Path optimization methods have been widely used and highly successful for the analysis of chemical reactions. Yet, they can fail to capture intrinsically multidimensional features of potential energy surfaces (PES). We introduce the nudged…
A novel interaction mechanism in MOSFET structures and $GaAs/AlGaAs$ hetero-junctions between the zone electrons of the two-dimensional (2D) gas and the charged traps on the insulator side is considered. By applying a canonical…
We investigate the endofullerene system $^3$He@C$_{60}$ with a four-dimensional Potential Energy Surface (PES) to include the three He translational degrees of freedom and C$_{60}$ cage radius. We compare MP2, SCS-MP2, SOS-MP2, RPA@PBE and…
We consider collisional properties of polyatomic aromatic hydrocarbon molecules immersed into ultracold atomic gases and investigate intermolecular interactions of exemplary benzene, naphthalene, and azulene with alkali-metal (Li, Na, K,…
The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-benzene complex serving as the fundamental prototype. However,…
The collision dynamics of $^{17}O_2(^3\Sigma_g^-) +^{17}O_2(^3\Sigma_g^-)$ in the presence of a magnetic field is studied within the close-coupling formalism in the range between 10 nK and 50 mK. A recent global {\em ab initio} potential…
A study of the $\eta$-3N interaction in the energy region near the $\eta$-^3H elastic scattering threshold is presented. The calculational scheme is based on the four-body scattering formalism. A manageable form of the integral equations is…
We report a permutationally invariant polynomial (PIP) potential energy surface for the water 4-body interaction. This 12-atom PES is a fit to 2119, symmetry-unique, CCSD(T)-F12a/haTZ (aug-cc-pVTZ basis for 'O' atom and cc-pVTZ basis for…
Using the ground potential energy surface[M. Ayouz \textit{et\, al}. J. Chem Phys \textbf{132} 194309 (2010)] of the H$_3^-$ molecule, we have determined the energies and widths of the complex resonant levels of H$_3^-$ located up to 4000…
The non-additive three-body interaction potential for helium was computed using the coupled-cluster theory and the full configuration interaction method. The obtained potential comprises an improved nonrelativistic Born--Oppenheimer energy…
Accurate intermolecular potential-energy surfaces (IPESs) for the ground and first excited states of the Sr-H$_2$ and Yb-H$_2$ complexes were calculated. After an extensive methodological study, the CCSD(T) method with the…
Potential energy surfaces (PES's) of actinide nuclei are characterized by a two-humped barrier structure. At large deformations beyond the second barrier the occurrence of a third one was predicted by Mic-Mac model calculations in the…
The usefulness of the three-body mechanism of $\eta$-meson production is tested by extending to high energies a recently developed two step model of the $p d \to ^3$He $\eta$ reaction by us, which was successful in reproducing the energy…
We study the contact geometry of the connected components of the energy hypersurface, in the symmetric restricted 3-body problem on $\mathbb{S}^2$, for a specific type of motion of the primaries. In particular, we show that these components…
We provide systematic analysis of the differential cross section of the proton-$^3{\rm He}$ elastic scattering at $\theta_{\rm cm}=180^{\circ}$ and at $T_p<700$ MeV. Three mechanisms are discussed: 2N pair exchange in the triplet and…
State-selected total cross sections and thermal rate coefficients are computed for the HD + $ortho$-/$para$-H$_2$ rotational energy transfer collision at low temperatures: 2 K $\lesssim$ T $\lesssim$ 300 K. A modified H$_2$-H$_2$ potential…
The high-temperature atom exchange and dissociation reaction dynamics of the O($^3$P) + O$_2(^3\Sigma_g^{-} )$ system are investigated based on a new reproducing kernel-based representation of high-level multi-reference configuration…
LaAlO3/SrTiO3 ad LaTiO3/SrTiO3 interfaces are known to host a strongly inhomogeneous (nearly) two-dimensional electron gas (2DEG). In this work we present three unconventional electronic mechanisms of electronic phase separation (EPS) in a…