The alkaline earth dimer cations (Be₂ ⁺, Mg₂ ⁺, Ca₂ ⁺, Sr₂ ⁺, and Ba₂ ⁺). Coupled cluster and full configuration interaction studies^†

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

“…Relative to the preliminary versions of these basis sets for the heavy group 2 elements that were briefly described in Ref. 9, the cc-pVnZ-PP sets presented in the current work uncontract a single additional s function. The exponents of the primitives and the contraction coefficients remain the same.…”

“…In the case of the PP-based basis sets for heavy group 2 elements, the exponents of the core-valence correlating functions were re-optimized from those briefly reported in Ref. 9, due to the addition of the extra s valence correlating functions detailed above.…”

“…It should be noted that preliminary cc sets paired to pseudopotentials (PPs) for the alkaline earth metals Ca, Sr, Ba, and Ra have been briefly reported in Ref. 9, these sets have been subject to minor revision herein and are described and validated in significant detail. a) Electronic addresses: grant.hill@sheffield.ac.uk and kipeters@wsu.edu Molecules containing heavier alkali and alkaline earth metals are currently of interest due to possible applications within the field of ultracold (<1 mK) chemistry.…”

Cold collisions of heavy Σ2 molecules with alkali-metal atoms in a magnetic field: Ab initio analysis and prospects for sympathetic cooling of SrOH(Morita1, Kłos2, Buchachenko3 et al. 2017Phys. Rev. A252441View full textAdd to dashboardCite

“…The geometry of the complex is described by the Jacobi coordinates R -the distance For the Sr atom, we use a pseudopotential-based augmented correlation-consistent quintuple-zeta basis (aug-cc-pV5Z-PP) of Peterson and coworkers [44] with Stuttgart/Cologne effective core potential (ECP) (ECP28MDF) [49]. The remaining Li, O, and H atoms are described by core-valence Dunning's aug-cc-pCVTZ basis functions [50].…”

The Recently Synthesized Dimagnesiabutadiene and the Analogous Dimetalla‐Beryllium, ‐Calcium, ‐Strontium, and ‐Barium Compounds

“…The Stuttgart-Cologne effective core potentials (ECP) [53] and Peterson's newly developed correlation-consistent basis sets cc-pVTZ-pp basis sets [54] for Ca, Sr,a nd Ba were used. With these ECPs, 10 core electrons (1s 2s 2p) are represented by pseudopotentials for Ca, 28 core electrons (1s 2s 2p 3s 3p 3d) for Sr,a nd 46 core electrons (1s 2s 2p 3s 3p 3d 4s 4p 4d) for Ba.…”