Related papers: A four-dimensional potential energy surface for th…
We compute the potential between a pair of nucleons in the D4-D8 holographic QCD. In the large 't Hooft coupling limit, $\lambda \gg 1$, the hadronic size of the baryon is small $\sim 1/\sqrt{\lambda}M_{KK}$, and their interaction with…
The formation/binding energetics and length scales associated with the interaction between He atoms and grain boundaries in BCC alpha-Fe was explored. Ten different low Sigma grain boundaries from the <100> and <110> symmetric tilt grain…
We present four-dimensional ab initio potential energy surfaces for the three spin states of the NH-NH complex. The potentials are partially based on the work of Dhont et al. [J. Chem. Phys. 123, 184302 (2005)]. The surface for the quintet…
The spectrum of $^9$He was studied by means of the $^8$He($d$,$p$)$^9$He reaction at a lab energy of 25 MeV/n and small center of mass (c.m.) angles. Energy and angular correlations were obtained for the $^9$He decay products by complete…
A new analytical potential energy surface (PES) has been constructed for H$_2^+$-He using a reproducing kernel Hilbert space (RKHS) representation from an extensive number of $ab initio$ energies computed at the multi-reference and full…
The notoriously small $X ^3\Pi-a ^1\Sigma^+$ excitation energy of the BN diatomic has been calculated using high-order coupled cluster methods. Convergence has been established in both the 1-particle basis set and the coupled cluster…
Since the $^4$He dimer supports only one weakly bound state with an average interatomic distance much larger than the van der Waals length and no deeply bound states, $^4$He$_N$ clusters with $N>2$ are a paradigmatic model system with which…
A globally correct potential energy surface (PES) for the \hp\ molecular ion is presented. The Born-Oppenheimer (BO) \ai\ grid points of Pavanello et. al. [\textit{J. Chem. Phys.} {\bf 136}, 184303 (2012)] are refitted as BOPES75K, which…
A harmonic oscillator model in four dimensions is presented for the helium atom to estimate the distance to the inner and outer electron from the nucleus, the angle between electrons and the energy levels. The method is algebraic and is not…
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…
We analyze the quantum-mechanical rotational excitation/de-excitation spectrum and cross sections of CN molecules during low and high-energy collisions with protons, H+. The problem is of significant importance in astrophysics of the early…
Rates for rotational excitation of HC3N by collisions with He atoms and H2 molecules are computed for kinetic temperatures in the range 5-20K and 5-100K, respectively. These rates are obtained from extensive quantum and quasi-classical…
With the first principles calculations of H and He induced energetics change we demonstrate that in W the accumulation of H (up to 9) and He (up to 4) in a single vacancy (V) surprisingly reduce the formation energy of first and second…
Interstellar aromatic molecules such as polycyclic aromatic hydrocarbons and polycyclic nitrogen and oxygen bearing molecules are thought to be abundant in the interstellar medium. In this class of molecules, benzonitrile ($c$-C$_6$H$_5$CN)…
The Diep and Johnson (DJ) H$_2$-H$_2$ potential energy surface (PES) obtained from the first principles [P. Diep, K. Johnson, J. Chem. Phys. 113, 3480 (2000); 114, 222 (2000)], has been adjusted through appropriate rotation of the…
We present results of wavepacket simulations of scattering of an oriented methane molecule from a flat surface including all nine internal vibrations. At a translational energy up to 96 kJ/mol we find that the scattering is almost…
We report rotational quenching cross sections and rate coefficients of HCl due to collisions with He. The close-coupling method and the coupled-states approximation are applied in quantum-mechanical scattering calculations of state-to-state…
A full-dimensional \emph{ab initio} potential energy surface of spectroscopic quality is developed for the van-der-Waals complex of a methane molecule and an argon atom. Variational vibrational states are computed on this surface including…
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…
A structural study of the smaller Li$^+$He$_n$ clusters with $n\le30$ has been carried out using different theoretical methods. The structures and the energetics of the clusters have been obtained using both classical energy minimization…