The analysis of intermolecular interactions provides a common basis for our work on electronic couplings, optical response and photochemical mechanisms. We examine how electrostatics, exchange, induction and dispersion contribute to the properties of weakly bound molecular systems.
Our studies of hydrogen- and halogen-bonded complexes relate electronic and vibrational (hyper)polarizabilities to components of the interaction energy (Zaleśny et al., 2018; Zaleśny et al., 2020). Work on resonance-assisted hydrogen bonding likewise distinguishes charge delocalization from the stabilisation associated with resonance (Góra et al., 2013). These analyses complement the development of effective-potential models and the interpretation of linear and nonlinear optical properties.
Selected publications
- Zaleśny et al. Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems. Physical Chemistry Chemical Physics 2018, 20, 19841–19849.
- Zaleśny et al. Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems. Physical Chemistry Chemical Physics 2020, 22, 4225–4234.
- Góra et al. Resonance-assisted hydrogen bonds revisited. Resonance stabilization vs. charge delocalization. Physical Chemistry Chemical Physics 2013, 15, 2514–2522.