dispersive interactions; intermolecular interactions; intermolecular binding energy; density functional; ab initio quantum chemistry; intermolecular force field
Knochenmuss Richard, Sinha Rajeev K., Poblotzki Anja, Den Takuya, Leutwyler Samuel (2018), Intermolecular dissociation energies of hydrogen-bonded 1-naphthol complexes, in The Journal of Chemical Physics
, 149(20), 204311-204311.
Knochenmuss Richard, Maity Surajit, Balmer Franziska, Müller Charlotte, Leutwyler Samuel (2018), Intermolecular dissociation energies of 1-naphthol· n -alkane complexes, in The Journal of Chemical Physics
, 149(3), 034306-034306.
Knochenmuss Richard, Sinha Rajeev K., Leutwyler Samuel (2018), Intermolecular dissociation energies of dispersively bound complexes of aromatics with noble gases and nitrogen, in The Journal of Chemical Physics
, 148(13), 134302-134302.
Knochenmuss Richard, Maity Surajit, Féraud Géraldine, Leutwyler Samuel (2017), Measuring Intermolecular Binding Energies by Laser Spectroscopy, in CHIMIA International Journal for Chemistry
, 71(1), 7-12.
Maity Surajit, Ottiger Philipp, Balmer Franziska A., Knochenmuss Richard, Leutwyler Samuel (2016), Intermolecular dissociation energies of dispersively bound 1-naphthol⋅cycloalkane complexes, in The Journal of Chemical Physics
, 145(24), 244314-244314.
Maity Surajit, Knochenmuss Richard, Holzer Christof, Féraud Géraldine, Frey Jann, Klopper Wim, Leutwyler Samuel (2016), Accurate dissociation energies of two isomers of the 1-naphthol⋅cyclopropane complex, in The Journal of Chemical Physics
, 145(16), 164304-164304.
Frey Jann A., Holzer Christof, Klopper Wim, Leutwyler Samuel (2016), Experimental and Theoretical Determination of Dissociation Energies of Dispersion-Dominated Aromatic Molecular Complexes, in Chemical Reviews
, 116(9), 5614-5641.
Knochenmuss Richard, Sinha Rajeev K., Leutwyler Samuel, Face, Notch or Edge? Intermolecular Dissociation Energies of 1-Naphthol Complexes with Linear Molecules, in Journal of Chemical Physics
Objectives: The primary aim of the project is the accurate determination of ground- and excited-state binding energies (D0) and well depths (De) of dispersion-dominated complexes of (hetero-)aromatic molecules (denoted M) with dispersively bound solvents (denoted S) using experimental as well as computational methods. First examples are complexes of M = carbazole, 1-naphthol, 2-naphthol withS = Ne to Xe, N2, CO. Experimentally, the stimulated-emission pumping/resonant two-photon ionization (SEP-R2PI) method will be applied. Theoretically, a combina-tion of (dispersion-corrected) density-functional-theory and high-level coupled-cluster methods will be applied, which include explicitly-correlated wave functions in order to converge quickly to the limit of a complete basis-set expansion. The established De values (from theory) and D0 values (from experiment) will be cross-checked and will serve as benchmarks for the development of novel computational methods that introduce explicitly-correlated wave functions into methods based on the random-phase approxi-mation and/or symmetry-adapted perturbation theory. This is the secondary aim of the project. It is expected that the combined experimental/theoretical bench-marks as well as the new methods will be useful for other projects of the DFG Priority Programme SPP 1807.