Electron correlation effects on structural and cohesive properties of closo-hydroborate dianions (BnHn)2− (n = 5–12) and B4H4
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Simon Kalvoda, Beate Paulus, Michael Dolg, Hermann Stoll, Hans-Joachim Werner
Results of ab initio and density functional calculations for the geometries and cohesive energies of the closo-hydroborate dianion series BnHn2− (n = 5–12) and the hypothetical borane B4H4 are presented. The purpose of this contribution is three-fold: first we provide an in-depth comparison of the performance of a whole range of different quantum chemical standard methods ranging from Hartree–Fock over density functional theory and second-order many-body perturbation theory to the coupled-cluster method for the geometries. Second, we give quantitative insight into the relative stabilities of the various cluster compounds. Finally, we investigate approximations in ab initio calculations, making use of the locality of electron correlation in the occupied and virtual orbital spaces.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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