Related papers: HF, DF, TF: Approximating potential curves, calcul…

Rovibrational quantum states in the $X^1\Sigma_g^+$ electronic ground state of H$_2$ are prepared in the $v=13$ vibrational level up to its highest bound rotational level $J=7$, and in the highest bound vibrational level $v=14$ (for $J=1$)…

State-of-the-art ab initio techniques have been applied to compute the potential energy curves for the electronic states in the A^1\Sigma_u^+, c^3\Pi_u, and a^3\Sigma_u^+ manifold of the strontium dimer, the spin-orbit and nonadiabatic…

Previously-determined empirical energy levels are used to construct a rovibronic model for the $\mathrm{X}\,^4\Sigma^-$, $\mathrm{A}'\,^4\Phi$, $\mathrm{A}\,^4\Pi$, $\mathrm{B}\,^4\Pi$, $\mathrm{C}\,^4\Sigma^-$, $\mathrm{D}\,^4\Delta$,…

Calculation of the rotation-vibration spectrum of H3+, as well as of its deuterated isotopologues, with near-spectroscopic accuracy requires the development of sophisticated theoretical models, methods, and codes. The present paper reviews…

Selected states of the $EF\ ^1\Sigma_\mathrm{g}^+$ electronic manifold of the hydrogen molecule are computed as resonances of the four-body problem. Systematic improvement of the basis representation for the variational treatment is…

Relativistic, quantum electrodynamics, as well as non-adiabatic corrections and couplings, are computed for the b $^3\Pi_\mathrm{g}$ and c $^3\Sigma_\mathrm{g}^+$ electronic states of the helium dimer. The underlying Born-Oppenheimer…

Recently a high precision spectroscopic investigation of the EF^1\Sigma_g^+ - X^1\Sigma_g^+ system of molecular hydrogen was reported yielding information on QED and relativistic effects in a sequence of rotational quantum states in the…

The Ti:Saphire laser operated within 13800 - 11800 cm$^{-1}$ range was used to excite the $c^3\Sigma^+$ state of KCs molecule directly from the ground $X^1\Sigma^+$ state. The laser-induced fluorescence (LIF) spectra of the $c^3\Sigma^+…

We present and compare several many-body methods as applied to two-dimensional quantum dots with circular symmetry. We calculate the approximate ground state energy using a harmonic oscillator basis optimized by Hartree-Fock (HF) theory and…

Highly accurate variational calculations, based on a few-parameter, physically adequate trial function, are carried out for the hydrogen molecule \hh in inclined configuration, where the molecular axis forms an angle $\theta$ with respect…

The Born-Oppenheimer potential for the $^1\Sigma_g^+$ state of H$_2$ is obtained in the range of 0.1 -- 20 au, using analytic formulas and recursion relations for two-center two-electron integrals with exponential functions. For small…

We present a practical workflow to compute the potential energy curve of the hydrogen molecule on near intermediate-scale quantum (NISQ) devices. The proposed approach uses an extrapolation scheme to deliver, with only few qubits, full…

The molecular ion HfF$^+$ is the chosen species for a JILA experiment to measure the electron electric dipole moment (eEDM). Detailed knowledge of the spectrum of HfF is crucial to prepare HfF$^+$ in a state suitable for performing an eEDM…

A very accurate, (HF)$_2$ potential energy surface (PES) is constructed based on \ai\ calculations performed using the MOLPRO package at the CCSD(T) level of theory with an aug-cc-pvQz-F12 basis set at about 161~000 points. a higher…

We obtain the bound-state solutions of the radial Schr\"odinger equation (SE) with the shifted Deng-Fan (sDF) oscillator potential in the frame of the Nikiforov-Uvarov (NU) method and employing Pekeris-type approximation to deal with the…

We introduce a general approach for the simulation of quantum vibrational states of (symmetric and asymmetric) double-well potentials in molecules and materials for thermodynamic and spectroscopic applications. The method involves solving…

We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on \textit{ab initio}…

Exactly solvable rererence potentials of several smoothly joined Morse-type components were constructed for the lowest two excimer states of Ar2 molecule. The parameters of the potentials have been ascertained by fitting to the experimental…

The H+LiF(X 1Sigma+,v=0-2,j=0)-->HF(X 1Sigma+,v',j')+Li(2S) bimolecular process is investigated by means of quantum scattering calculations on the chemically accurate X 2A' LiHF potential energy surface of Aguado et al. [J. Chem. Phys. 119,…

We report on high resolution Fourier-transform spectroscopy of fluorescence to the a^3\Sigma_u^+ state excited by two-photon or two-step excitation from the X^1\Sigma_g^+ state to the 2^3\Pi_g state in the molecule K_2. These spectroscopic…