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Annual Review of Physical Chemistry

Volume 71, 2020

Benchmark Experimental Gas-Phase Intermolecular Dissociation Energies by the SEP-R2PI Method

Abstract

The gas-phase ground-state dissociation energy () of an isolated and cold bimolecular complex is a fundamental measure of the intermolecular interaction strength between its constituents. Accurate values are important for the understanding of intermolecular bonding, for benchmarking high-level theoretical calculations, and for the parameterization of dispersion-corrected density functionals or force-field models that are used in fields ranging from crystallography to biochemistry. We review experimental measurements of the gas-phase () and () values of 55 different M⋅S complexes, where M is a (hetero)aromatic molecule and S is a closed-shell solvent atom or molecule. The experiments employ the triply resonant SEP-R2PI laser method, which involves M-centered ( → ) electronic excitation, followed by → stimulated emission spanning a range of state vibrational levels. At sufficiently high vibrational energy, vibrational predissociation of the M⋅S complex occurs. A total of 49 dissociation energies were bracketed to within ≤1.0 kJ/mol, providing a large experimental database of accurate noncovalent interactions.

Keyword(s): hydrogen bond, intermolecular binding energy, intermolecular dissociation energy, London dispersion, noncovalent interactions
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2020-04-20
2025-04-19
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/content/journals/10.1146/annurev-physchem-050317-014224
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Benchmark Experimental Gas-Phase Intermolecular Dissociation Energies by the SEP-R2PI Method
Annual Review of Physical Chemistry 71, 189 (2020); https://doi.org/10.1146/annurev-physchem-050317-014224
/content/journals/10.1146/annurev-physchem-050317-014224
/content/journals/10.1146/annurev-physchem-050317-014224
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