The PCCP Perspective article by Peter Felker and Zlatko Bačić has been selected by the journal Editors as a 2022 HOT PCCP article. This article reviews the recent methodological advances, made largely by Bačić, Felker, and co-workers, in the rigorous quantum treatment of the rovibrational dynamics of noncovalently bound molecular complexes beyond diatom-diatom systems. These developments have significantly extended the range and dimensionality of hydrogen-bonded and van der Waals molecular complexes for which full-dimensional and fully coupled quantum calculations of intra- and intermolecular rovibrational states are feasible.
Reference:
Noncovalently bound molecular complexes beyond diatom–diatom systems: full-dimensional, fully coupled quantum calculations of rovibrational states
Peter M. Felker and Zlatko Bačić
Phys. Chem.Chem.Phys., 24, 24655 (2022)
DOI: 10.1039/d2cp04005k
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