Related papers: Ab initio electronic structure of the Sr$_2^+$ mol…
The electronic structures of the manifold of potential energy surfaces generated in the lower energy range by the interaction of the MgH$^+$(X$^1\Sigma^+$) cationic molecule with Rb($^2$S), neutral atom are obtained over a broad range of…
We have produced large samples of ultracold $^{88}$Sr$_2$ molecules in the electronic ground state in an optical lattice. The molecules are bound by 0.05 cm$^{-1}$ and are stable for several milliseconds. The fast, all-optical method of…
We theoretically investigate the properties of highly polar diatomic molecules containing $^2S$-state transition-metal atoms. We calculate potential energy curves, permanent electric dipole moments, spectroscopic constants, and leading…
Hybrid systems of laser-cooled trapped ions and ultracold atoms combined in a single experimental setup have recently emerged as a new platform for fundamental research in quantum physics. This paper reviews the theoretical and experimental…
We consider collisional studies of linear polyatomic ions immersed in ultracold atomic gases and investigate the intermolecular interactions and chemical reactions of several molecular anions ($\mathrm{OH}^-$, $\mathrm{CN}^-$,…
In a recent experiment by Schaetz group \cite{weckesser2021}, the quantum $s$-wave regime has been attained for alkali and alkaline-earth atom-ion combination (Li-Ba$^+$). We investigate possible outcomes from interaction of this ion-atom…
We study the rovibronic transitions in NaK$_2$ between its electronic ground state $1^2A'$ and its second excited state $3^2A'$, to identify possible pathways for the creation of ultracold ground-state triatomic molecules. Our methodology…
State-of-the-art {\em ab initio} techniques have been applied to compute the potential energy curves of the (BaRb)$^+$ molecular ion in the Born-Oppenheimer approximation. The long-range coefficients describing the electrostatic, induction,…
We have attributed magnetism and electronic structure of V2O3 to the V3+ ions. We claim that the V3+ ion in V2O3 should be considered as described by the quantum numbers S=1 and L=3. Such quantum numbers result from two Hund's rules. The…
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 Ca$^+$, Sr$^+$, Ba$^+$, and Yb$^+$ ions immersed in an ultracold gas of the Cr atoms are proposed as experimentally feasible heteronuclear systems in which ion-atom interactions at ultralow temperatures can be controlled with…
In this work we report ab initio calculations for the $H_2^+$ molecule interacting with ultrashort intense laser pulses. We analyse several observables that can, in principle, be available experimentally, in order to get a deeper…
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…
Calculations are performed for electron collision with the methylene molecular ion CH$_2^+$ in its bent equilibrium geometry, with the goal to obtain cross sections for electron impact excitation and dissociation. The polyatomic version of…
We propose a new method for the production of ultracold molecular ions. This method utilizes sympathetic cooling due to the strong collisions between appropriately chosen molecular ions and laser-cooled neutral atoms to realize ultracold,…
We report the physical properties and electronic structure calculations of a layered chromium oxypnictide, Sr$_2$Cr$_3$As$_2$O$_2$, which crystallizes in a Sr$_2$Mn$_3$As$_2$O$_2$-type structure containing both CrO$_2$ planes and…
The intriguing idea that strongly interacting electrons can generate spatially inhomogeneous electronic liquid crystalline phases is over a decade old, but these systems still represent an unexplored frontier of condensed matter physics.…
The properties of the electronic ground state of the polar and paramagnetic chromium--closed-shell-atom molecules have been investigated. State-of-the-art \textit{ab initio} techniques have been applied to compute the potential energy…
In this work, we report results from our extensive spectroscopic study on AlF and AlCl molecules, keeping in mind potential laboratory as well as astrophysical applications. We carry out detailed electronic structure calculations in both…
Using a combination of first principles molecular dynamics simulations (FPMD) and electronic structure calculations, we characterize the atomistic structure and vibrational properties of a photocatalytic surface of In$_2$O$_3$, a promising…