Two-component and scalar relativistic energy-consistent pseudopotentials for the group 1 elements from K to element 119 are presented using nine electrons for the valence space definition. The accuracy of such an approximation is discussed for dipole polarizabilities and ionization potentials obtained at the coupled-cluster level as compared to experimental and all-electron Douglas-Kroll results.

Small-core ten-valence electron energy-consistent scalar- and two-component relativistic pseudopotentials for the alkaline-earth elements from Ca to Ra are presented. The accuracy and reliability of these pseudopotentials are discussed in terms of their ability to reproduce all-electron calculated and experimental dipole polarizabilities and ionization potentials.

In‐plane or out‐of‐plane: Two low‐energy states of the phenylthiyl radical were observed in the photodissociation of [D1]thiophenol. The relative orientation of the singly occupied molecular orbital (SOMO) distinguishes the two species, namely X̃(B1) and Ã(B2). This orbital is largely localized on the sulfur atom and exhibits atomic‐orbital‐like alignment with respect to the molecular plane (see picture).

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