Related papers: Potential energy surface of the 2A' Li2+Li doublet…
Ab initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom…
An accurate long-range {\em ab initio} potential energy surface has been calculated for the ground state ${}^2A'$ lithium trimer in the frozen diatom approximation using all electron RCCSD(T). The {\em ab initio} energies are corrected for…
A potential energy surface for the lowest quartet electronic state of lithium trimer is developed and used to study spin-polarized Li + Li_2 collisions at ultralow kinetic energies. The potential energy surface allows barrierless atom…
We investigate the intermolecular interactions between laser-cooled CaF and Ca, in their ground and excited electronic states, aiming to understand atom-exchange reaction pathways. Using state-of-the-art \textit{ab initio} quantum chemistry…
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…
Accurate \textit{ab initio} potential energy surfaces are essential to understand and predict collisional outcomes in ultracold molecular systems. In this study, we explore the intermolecular interactions between two laser-cooled CaF…
We report state-of-the-art ab initio calculations of the potential energy curve for the $a^3\Sigma_u^+$ state of the lithium dimer conducted to achieve spectroscopic accuracy ($<$1cm$^{-1}$) without any prior adjustment to fit the…
New ab initio potential energy surfaces for the doublet pi ground electronic state of the Ar-SH complex are presented, calculated at the RCCSD(T)/aug-cc-pV5Z level. Weakly bound rotation-vibration levels are calculated using coupled-channel…
The global potential energy surfaces of the first six singlet electronic states of CO$_2$, 1---3$^1/!A'$ and 1---3$^1/!A"$ are constructed using high level ab initio calculations. In linear molecule, they correspond to…
The LiFr diatomic represents a promising candidate for indirect laser cooling that has not yet been investigated not theoretically or experimentally. The potential energy curves of the ground and low_lying excited states of the LiFr…
We perform a systematic investigation of the electronic properties of the $^2\Sigma^+$ ground state of Li-alkaline-earth dimers. These molecules are proposed as possible candidates for quantum simulation of lattice-spin models. We apply…
A full six-dimensional Born-Oppenheimer singlet potential energy surface is constructed for the reaction CaF + CaF $\rightarrow$ CaF$_2$ + Ca using a multireference configuration interaction (MRCI) electronic structure calculation. The {\it…
In this study, we investigate the structure of the polar alkali-Strontium diatomic molecules as possible candidates for the realization of samples of new species of ultracold polar molecules. Using a quantum chemistry approach based on…
The electronic structure of Ce2 is studied in a valence bond model with two 4f electrons localized at two cerium sites. It is shown that the low-lying energy spectrum of the simplest cerium chemical bond is determined by peculiarities of…
Potential energy surfaces of the hydrogen molecular ion H$_2^+$ in the Born-Oppenheimer approximation are computed by means of the Riccati-Pad\'e method (RPM). The convergence properties of the method are analyzed for different states. The…
The helium trimer is studied using two- and three-body soft-core potentials. Realistic helium-helium potentials present an extremely strong short-range repulsion and support a single, very shallow, bound state. The description of systems…
A new implementation of stochastic many-body perturbation theory for periodic 2D systems is presented. The method is used to compute quasiparticle excitations in twisted bilayer phosphorene. Excitation energies are studied using stochastic…
No lines have been observed for transitions between the doublet and quartet levels of B I. Consequently, energy levels based on observation for the latter are obtained through extrapolation of wavelengths along the iso-electronic sequence…
We employ two-photon spectroscopy to study the vibrational states of the triplet ground state potential ($a^3\Sigma^+$) of the $^{23}$Na$^{6}$Li molecule. Pairs of Na and Li atoms in an ultracold mixture are photoassociated into an excited…
We present the most accurate up-to-date theoretical values of the {2p_{1/2}}-{2s} and {2p_{3/2}}-{2s} transition energies and the ground-state hyperfine splitting in ${\rm Sc}^{18+}$. All two- and three-electron contributions to the energy…