Related papers: Highly accurate HF dimer ab initio potential energ…
Photophysical and photochemical processes are ruled by the interplay between transient vibrational and electronic degrees of freedom, which are ultimately determined by the multidimensional potential energy surfaces (PESs). Differences…
High-resolution spectroscopy on the $A^2\Pi$ - $X^2\Sigma^+$ electronic system of $^{138}$Ba$^{19}$F is performed using a cold molecular beam produced by a buffer gas source. The hyperfine structure in both $X^2\Sigma^+$ ground and $A^2\Pi$…
A model of localized electron wave packets (EWPs), floating and breathing Gaussians with non-orthogonal valence-bond spin-coupling, is applied to compute the high-harmonic generation (HHG) spectrum from a LiH molecule induced by an intense…
We present a study of the energy resolution of transition-edge sensors (TESs) for the detection of electrons in the 100 eV kinetic energy range. The TES is a Ti-Au bilayer with an active area of $(60 \times 60)$ $\mu \text{m}^2$ and a…
Accurate line lists for three molecules, BeH, MgH and CaH, in their ground electronic states are presented. These line lists are suitable for temperatures relevant to exoplanetary atmospheres and cool stars (up to 2000K). A combination of…
The long range potential of helium-helium interaction, which requires accurate 'ab initio' calculation, due to the small value of the potential depth, approximately 11 K (0.091 kJ/mol) at 2.96 angstrom, will be obtained in this study by an…
The experimentally-observed non-trivial electronic structure of the Cr$_2$ dimer has made the calculation of its potential energy curve a theoretical challenge in the last decades. By matching the perturbation theory at small internuclear…
Energy-correlator-based jet substructure has gained significant attention in recent years. One of the notable applications has been the study of multi-scale jets, where distinct physical scales manifest as features localised in different…
The pseudospectral method is a powerful tool for finding highly precise solutions of Schr\"{o}dinger's equation for few-electron problems. We extend the method's scope to wave functions with non-zero angular momentum and test it on several…
The inverse Kohn-Sham density-functional theory (inv-KS) for the electron density of the Hartree-Fock (HF) wave function was revisited within the context of the optimized effective potential (HF- OEP). First, it is proved that the exchange…
Density functional calculations are performed for ground [He]2s$^2$ $^1$S$^e$, and three metastable bound excited states, 1s2s2p$^2$ $^5$P$^e$, 1s2p$^3$ $^5$S$^o$, 1s2s2p3p $^5$P$^e$ of Li$^-$ and [He]2s2p$^2$ $^4$P$^e$, [He]2p$^3$…
Rate coefficient for state-to-state rotational transitions in H+ collision with CS has been obtained using accurate quantum dynamical close-coupling calculations to interpret microwave astronomical observations. Accurate three dimensional…
Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the recently proposed linear expansion \Delta Self-Consistent…
We report the potential energy curve, the diagonal Born-Oppenheimer, non-adiabatic mass, relativistic, and leading-order QED corrections for the ground electronic state of the helium dimer cation; the higher-order QED and finite-nuclear…
In this work, we present a new fitting of the Na+HF potential energy surface (PES) utilizing a new optmization method based in Genetic Algorithm. Topology studies, such as isoenergetic contours and Minimum Energy Path(MEP), show that the…
The effect of surface atom vibrations for H$_2$ scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational ground state ($v$=0, $j$=0). We assume weakly correlated…
This work presents the bound-state spectra of Morse oscillator, which remains one of the oldest important model potentials for molecules. Accurate ro-vibrational energies are obtained by means of a generalized pseudospectral method that…
We have calculated the three-dimensional potential energy surface (PES) for the fission of compound nucleus $^{236}$U using the covariant density functional theory with constraints on the axial quadrupole and octupole deformations…
The ground state hyperfine splitting in positronium, $\Delta _{\mathrm{HFS}}$, is sensitive to high order corrections of QED. A new calculation up to $O(\alpha ^3)$ has revealed a $3.9 \sigma$ discrepancy between the QED prediction and the…
We report the derivation of rate coefficients for the rotational (de-)excitation of PO$^+$ induced by collisions with H$_2$. The calculations were performed on a four-dimensional potential energy surface, obtained on top of highly accurate…