Calculation of two-centre two-electron integrals over Slater-type orbitals revisited. III. Case study of the beryllium dimer

Abstract

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 interaction calculations combined with high-level coupled cluster correction for inner-shell effects. Newly developed STOs basis sets, ranging in quality from double to sextuple zeta, are used in these computations. Principles of their construction are discussed and several atomic benchmarks are presented. Relativistic effects of order ${\alpha }^2$ are calculated perturbatively by using the Breit-Pauli Hamiltonian and are found to be significant. We also estimate the leading-order QED effects. Influence of the adiabatic correction is found to be negligible. Finally, the interaction energy of the beryllium dimer is determined to be 929.0$\pm$1.9 $c{m}^{-1}$, in a very good agreement with the recent experimental value. The results presented here appear to be the most accurate ab-initio calculations for the beryllium dimer available in the literature up to date and probably also one of the most accurate calculations for molecular systems containing more than four electrons.

submitted to Phys. Rev. A

References in corpus (17)

• Production of cold molecules via magnetically tunable Feshbach resonances
• Precision Test of Mass Ratio Variations with Lattice-Confined Ultracold Molecules
• ${\alpha }^4$ Ry corrections to singlet states of helium
• Precise study of asymptotic physics with subradiant ultracold molecules
• Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer
• Interatomic potentials, electric properties, and spectroscopy of the ground and excited states of the Rb_2 molecule: Ab initio calculations and effect of a non-resonant field
• Sympathetic cooling of the Ba${}^{+}$ ion by collisions with ultracold Rb atoms: theoretical prospects
• Helium energy levels including $m{\alpha }^6$ corrections
• Chemical reactions of ultracold alkali-metal dimers in the lowest-energy ${}^3\Sigma$ state
• Nonadiabatic Effects in Ultracold Molecules via Anomalous Linear and Quadratic Zeeman Shifts
• Calculation of two-centre two-electron integrals over Slater-type orbitals revisited. I. Coulomb and hybrid integrals
• Controlling magnetic Feshbach resonances in polar open-shell molecules with non-resonant light
• Formation of deeply bound ultracold Sr_2 molecules by photoassociation near the ^1S + ^3P_1 intercombination line
• Calculation of two-centre two-electron integrals over Slater-type orbitals revisited. II. Neumann expansion of the exchange integrals
• Effect of alpha variation on the vibrational spectrum of Sr_2
• Correlated exponential functions in high precision calculations for diatomic molecules
• Analytical two-center integrals over Slater geminal functions

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