validation of Bond angle model

Validation for the extended Debye polarisability model was published. Trends in bond angles can be rationalised based on the polarisability (volume) of the atoms. A more polarisable centre atom gives a smaller angle. A more polarisable outer atom gives a larger angle. The fundamental working principle is induction stabilisation.

Ref: G.J. Linker et al., J. Phys. Chem .A, 2020.

Conceptual DFT

At the Kick-off Meeting of the Division Computational & Theoretical Chemistry (CTC) of the KNCV, Paul Geerlings presented his work on conceptual DFT. Partial derivatives of the total energy with respect to the numer of electrons or the external potential give respectively the electronegativity and electron density. Second derivatives include chemical hardness and the Fukui and linear response functions. He showed that with ‘alchemical’ derivatives properties of chemical compounds can be explored.

Theory and experiment join to make the invisible visible.

Prof. Anouk Rijs (Radbout University, Nijmegen) showed at the physics colloquium at the Zernike Institute for Advanced Materials how a combination of mass spectrometry and IR spectrometry can be used to make hitherto invisible transient states visible. Computational chemistry plays an important role in identifying which of the possible conformations are detected. Exciting physics.

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