Related papers: The H$_2^+$ molecular ion: low-lying states
The quantum description of a particle moving in a deformed potential is investigated. A pseudostate (PS) basis is used to represent the states of the composite system. This PS basis is obtained by diagonalizing the system Hamiltonian in a…
We report on a high-resolution spectroscopic survey of ${}^{6}\textrm{Li}{}^{40}\textrm{K}$ molecules near the $2\textrm{S}+4\textrm{P}$ dissociation threshold and produce a fully empirical representation for the $\textrm{B}^{1}\Pi$…
We present improved theoretical calculations of transition frequencies for the fundamental transitions $(L\!=\!0,v\!=\!1)\to(L'\!=\!0,v'\!=\!0)$ in the hydrogen molecular ions H$_2^+$ and HD$^+$ with a relative uncertainty $4\cdot10^{-11}$…
The mutual neutralization of H^+ and H^- ions at low collision energies is studied by means of a molecular close-coupling approach. All degrees of freedom are treated at the full quantum level taking into account also the identity of the…
An analytical representation for the potential energy curve for the ground state $X^1\Sigma^+$ of the hydrogen fluoride molecule (HF) is presented in the frame of the Born-Oppenheimer approximation. The analytical expression for the…
We use advanced computational techniques to study the electronic structure of the Hf$^{12+}$ ion, with the goal of assessing its potential for use in highly accurate atomic optical clocks and search for new physics. Such clocks should…
The electric dipole transitions $\chi_{bJ}(1P)\to \gamma\Upsilon(1S)$ with $J=0,1,2$ and $h_{b}(1P)\to \gamma\eta_{b}(1S)$ are computed using the weak-coupling version of a low-energy effective field theory named potential non-relativistic…
A model of the collisional kinetics of energetic hydrogen atoms, molecules, and ions in pure H$_2$ discharges is used to predict H$_\alpha$ emission profiles and spatial distributions of emission from the cathode regions of low-pressure,…
Molecular helium represents a benchmark system for testing $\textit{ab initio}$ calculations on few-electron molecules. We report on the determination of the adiabatic ionization energy of the $a\,^3\Sigma_u^+$ state of He$_2$,…
The charge transfer in low energy (0.25 to 150 eV/amu) H($nl$) + He$^+(1s)$ collisions is investigated using a quasi-molecular approach for the $n=2,3$ as well as the first two $n=4$ singlet states. The diabatic potential energy curves of…
Harper's equation (aka the "almost Mathieu" equation) famously describes the quantum dynamics of an electron on a one dimensional lattice in the presence of an incommensurate potential with magnitude $V$ and wave number $Q$. It has been…
Analytic potentials are built for all four $^{2S+1}\Pi_{u/g}$ states of Li$_{2}$ dissociating to Li$(2S)$ + Li$(3P)$: $3b(3^{3}\Pi_{u})$, $3B(3^{1}\Pi_{u})$, $3C(3^{1}\Pi_{g}),$ and $3d(3^{3}\Pi_{g})$. These potentials include the effect of…
We propose a modified Poisson-Nernst-Planck (PNP) model to investigate charge transport in electrolytes of inhomogeneous dielectric environment. The model includes the ionic polarization due to the dielectric inhomogeneity and the ion-ion…
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,…
Electronic structure of HCl+ and HBr+ molecular ions is calculated using the symmetry-adapted-cluster configuration interaction (SAC-CI) method. In this paper, we analyse dipole moments (DM) for a series of low-lying six 2Pi-states and…
Accurate absolute level energies of the $B\,^1\Sigma^{+}_{u}$, $v=0-8, N$ and $EF\,^{1}\Sigma^{+}_{g}$, $v=0-21, N$ rovibrational quantum states of molecular deuterium are derived by combining results from a Doppler-free two-photon laser…
We investigate the leading systematic effects in ro-vibrational spectroscopy of the molecular hydrogen ions H2+ and HD+, in order to assess their potential for the realization of optical clocks that would be sensitive to possible variations…
Calculations have been carried out for the vibrational quenching of excited H$_2$ molecules which collide with Li$^+$ ions at ultralow energies. The dynamics has been treated exactly using the well known quantum coupled-channel expansions…
We demonstrate that several metastable excited states in Hf$~$II, Hf$~$IV and W$~$VI ions may be good clock states since they are sufficiently long-living and are not sensitive to the perturbations. Cooling E1 transitions are available.…
Ionization, excitation, and de-excitation to the ground state is studied theoretically for the first excited singlet state B $^1\Sigma_u^+$ of H$_2$ exposed to intense laser fields with photon energies in between about 3 eV and 13 eV. A…