Relativistic small-core energy-consistent pseudopotentials for the alkaline-earth elements from Ca to Ra

Lim, Ivan S.; Stoll, Hermann; Schwerdtfeger, Peter

doi:10.1063/1.2148945

Cited by 201 publications

(173 citation statements)

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“…The second method involves the calculations with fully relativistic small-core ECP (ECP28MDF) obtained by Lim et al [61,62], such that all 4s, 4p and 5s electrons (19) of Rb and Sr are correlated on both atoms.The PECs for the X 2 Σ + ground state and for the lowest quartet Σ + and Π states are determined within the open-shell spinrestricted coupled-cluster (RCC) theory [63] with single, double and triple excitations (RCCSD(T)) as in Ref. 19 implemented in the Molpro 2012 package [64].…”

Section: Methodsmentioning

confidence: 99%

“…In comparison to this work, we performed the calculations with significantly improved basis set in order to estimate the error attributed to the basis set incompleteness. We used the original uncontracted basis sets of Lim et al [61,62] to which we have added d, f and g Gaussian-type basis functions to improve core-valence correlation between the 4s and 4p shells with the 5s one. We also added a series of diffuse spdf g basis functions to better describe the dispersion interaction.…”

Section: Methodsmentioning

confidence: 99%

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Ground- and excited-state properties of the polar and paramagnetic RbSr molecule: A comparative study

2014

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This paper deals with the electronic structure of RbSr, a molecule possessing both a permanent magnetic and electric dipole moment in its own frame allowing its manipulation with external fields. Two complementary ab-initio approaches are used for the ground and lowest excited states: first, an approach relying on optimized effective core potentials with core polarization potentials based on a full configuration interaction involving three valence electrons, and second, an approach using a small-size effective core potential with 19 correlated electrons in the framework of coupled-cluster theory. We have found excellent agreement between these two approaches for the ground state properties including the permanent dipole moment. We have focused on studies of excited states correlated to the two lowest asymptotes Rb(5p 2 P )+Sr(5s 2 1 S) and Rb(5s 2 S)+Sr(5s5p 3 P ) relevant for ongoing experiments on quantum degenerate gases. We present also the Hund c) case potential curves obtained using atomic spin-orbit constants. These potential curves are an excellent starting point for experimental studies of molecular structure of RbSr using high-resolution spectroscopy.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Ground- and excited-state properties of the polar and paramagnetic RbSr molecule: A comparative study

2014

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“…For both barium and rubidium we used the spdf g quality basis sets suggested in Refs. [44,45]. The full basis of the dimer was used in the supermolecule calculations and the Boys and Bernardi scheme was used to correct for the basis-set superposition error [47].…”

Section: A Electronic Structure Calculationsmentioning

confidence: 99%

“…For Ba and Rb we took the ECP46MDF [44] and ECP28MDF [45] pseudopotentials, respectively, from the Stuttgart library. For both barium and rubidium we used the spdf g quality basis sets suggested in Refs.…”

Section: A Electronic Structure Calculationsmentioning

confidence: 99%

Sympathetic cooling of the Ba+ion by collisions with ultracold Rb atoms: Theoretical prospects

et al. 2011

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State-of-the-art ab initio techniques have been applied to compute the potential energy curves of the (BaRb) + molecular ion in the Born-Oppenheimer approximation for the singlet and triplet states dissociating into the ground state 1 S Rb + ion and the Ba atom in the ground 1 S state, the lowest singlet or triplet D excited states, and for the singlet and triplet states dissociating into the ground state 2 S Rb atom and the ground state 2 S Ba + ion. The ground state potential energy was obtained with the coupled cluster method restricted to single, double, and nonperturbative triple excitations. The first triplet states in the Σ, Π, and ∆ symmetries were computed with the restricted open-shell coupled cluster method restricted to single, double, and nonperturbative triple excitations. All other excited state potential energy curves were computed using the equation of motion approach within the coupled-cluster singles, doubles, and linear triples framework.The long-range coefficients describing the electrostatic, induction, and dispersion interactions at large interatomic distances are also reported. The electric transition dipole moments governing the X 1 Σ → 1 Σ, 1 Π have been obtained as the first residue of the polarization propagator computed with the linear response coupled-cluster method restricted to single and double excitations. Nonadiabatic radial and angular coupling matrix elements, as well as the spin-orbit coupling matrix elements have been evaluated using the multireference configuration interaction method restricted to single and double excitations with a large active space. With these couplings, the spin-orbit coupled (relativistic) potential energy curves for the 0 + and 1 states relevant for the running experiments have been obtained. Finally, relativistic transition moments and nonadiabatic coupling matrix elements were obtained from the nonrelativistic results and spin-orbit eigenvectors. The electronic structure input has been employed in the single channel scattering calculations of the collisional cross sections between the Ba + ion and Rb atom. Both nonrelativistic and relativistic potentials were used in these calculations. Our results show that the inelastic cross section corresponding to the charge transfer from the Rb atom to the Ba + ion is much smaller than the elastic one over a wide range of energies up to 1 mK. This suggests that sympathetic cooling of the Ba + ion by collisions with ultracold Rb atoms should be possible.2

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“…For calcium, the Def2-QZVP basis set was used, obtained from the EMSL database (Weigend & Ahlrichs 2005). For barium, 10 electron small-core scalar relativistic effective core potentials, together with the corresponding valence basis sets (Lim et al 2006), ECP46MDF, were employed. For hydrogen, we used the augmented, correlation-consistent, polarized basis set aug-cc-pVTZ of Dunning & Jr. (1989).…”

Section: Quantum Dynamical Resultsmentioning

confidence: 99%

Depolarizing Collisions With Hydrogen: Neutral and Singly Ionized Alkaline Earths

Sainz

Roncero

Sanz-Sanz

et al. 2014

ApJ

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Depolarizing collisions are elastic or quasielastic collisions that equalize the populations and destroy the coherence between the magnetic sublevels of atomic levels. In astrophysical plasmas, the main depolarizing collider is neutral hydrogen. We consider depolarizing rates on the lowest levels of neutral and singly ionized alkali earths Mg i, Sr i, Ba i, Mg ii, Ca ii, and Ba ii, due to collisions with H • . We compute ab initio potential curves of the atom-H • system and solve the quantum mechanical dynamics. From the scattering amplitudes, we calculate the depolarizing rates for Maxwellian distributions of colliders at temperatures T 10,000 K. A comparative analysis of our results and previous calculations in the literature is completed. We discuss the effect of these rates on the formation of scattering polarization patterns of resonant lines of alkali earths in the solar atmosphere, and their effect on Hanle effect diagnostics of solar magnetic fields.

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Relativistic small-core energy-consistent pseudopotentials for the alkaline-earth elements from Ca to Ra

Cited by 201 publications

References 50 publications

Ground- and excited-state properties of the polar and paramagnetic RbSr molecule: A comparative study

Ground- and excited-state properties of the polar and paramagnetic RbSr molecule: A comparative study

Sympathetic cooling of the Ba+ion by collisions with ultracold Rb atoms: Theoretical prospects

Depolarizing Collisions With Hydrogen: Neutral and Singly Ionized Alkaline Earths

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