相关论文: Ab initio potential energy curve for the ground st…

This review outlines the main results which show the dual nature of the chemical bond in diatomic beryllium molecule in the ground $X^1\Sigma_g^+$ state. It has been shown that the beryllium atoms are covalently bound at low-lying…

Since the '30s the interatomic potential of the beryllium dimer Be$_2$ has been both an experimental and a theoretical challenge. Calculating the ground-state correlation energy of Be$_2$ along its dissociation path is a difficult problem…

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…

In this paper we present results of ab-initio calculations for the beryllium dimer with basis set of Slater-type orbitals (STOs). Nonrelativistic interaction energy of the system is determined using the frozen-core full configuration…

High-precision results are reported for the energy levels of $2{^1S}$ and $2{^1P}$ states of the beryllium atom. Calculations are performed using fully correlated Gaussian basis sets and taking into account the relativistic, quantum…

We report ab initio calculations of the X $^2 \Sigma_{u}^+ $ and B $^2 \Sigma_{g}^+$ states of the Be$_{2}^+$ dimer. Full valence configuration interaction calculations were performed using the aug-cc-pVnZ basis sets and the results were…

BeH is one of the most important benchmark systems for ab initio methods and for studying Born-Oppenheimer breakdown. However the best empirical potential and best ab initio potential for the ground electronic state to date give drastically…

The complex electronic structure and unusual potential energy curve of the chromium dimer have fascinated scientists for decades, with agreement between theory and experiment so far elusive. Here, we present a new ab initio simulation of…

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…

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…

We describe a method for computing near-exact energies for correlated systems with large Hilbert spaces. The method efficiently identifies the most important basis states (Slater determinants) and performs a variational calculation in the…

We combine explicit correlation via the canonical transcorrelation approach with the density matrix renormalization group and initiator full configuration interaction quantum Monte Carlo methods to compute a near-exact beryllium dimer…

Ab initio QED calculations of the ground-state binding energies of berylliumlike ions are performed for the wide range of the nuclear charge number: Z=18-96. The calculations are carried out in the framework of the extended Furry picture…

We calculate the potential energy curves, the permanent dipole moment curves, and the lifetimes of the ground and excited vibrational states of the heteronuclear alkali dimers XY (X, Y = Li, Na, K, Rb, Cs) in the X1{\Sigma}+ electronic…

The properties of the electronic ground state of the polar and paramagnetic europium-$S$-state-atom molecules have been investigated. Ab initio techniques have been applied to compute the potential energy curves for 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…

In this article, we derived a rigorous lower bound on the ground-state energy for a class of one-dimensional quantum systems in deformed space with minimal coordinate and momentum uncertainties, representing the absolute minimum energy that…

The ground and a few excited states of the beryllium atom in external uniform magnetic fields are calculated by means of our 2D mesh Hartree-Fock method for field strengths ranging from zero up to 2.35*10^9T. With changing field strength…

Despite its apparently simple nature with four valence electrons, the strontium dimer constitutes a challenge for modern electronic structure theory. Here we focus on excited electronic states of Sr$_2$, which we investigate theoretically…

The X$^{1}\Sigma ^{+}$ state of NaRb was studied by Fourier transform spectroscopy. An accurate potential energy curve was derived from more than 8800 transitions in isotopomers $^{23}$Na$^{85}$Rb and $^{23}$Na$^{87}$Rb. This potential…