Fragment imaging in the infrared photodissociation of the Ar-tagged protonated water clusters H3O+–Ar and H+(H2O)2–Ar

Ito, Yoshiaki; Kominato, Mizuhiro; Nakashima, Y.; Ohshimo, Keijiro; Misaizu, Fuminori

doi:10.1039/d3cp00469d

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d3cp00469d

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Fragment imaging in the infrared photodissociation of the Ar-tagged protonated water clusters H₃O⁺–Ar and H⁺(H₂O)₂–Ar

Yoshiaki Ito

Mizuhiro Kominato

Y. Nakashima

et al.

Abstract: Infrared photodissociation of protonated water clusters with an Ar atom, H3O+-Ar and H+(H2O)2-Ar, was investigated by an imaging technique for mass-selected ions, to unveil intra- and intermolecular vibrational dynamics. The...

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Insight into the Binding of Argon to Cyclic Water Clusters from Symmetry-Adapted Perturbation Theory

Rock,

Tschumper

2023

IJMS

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This work systematically examines the interactions between a single argon atom and the edges and faces of cyclic H2O clusters containing three–five water molecules (Ar(H2O)n=3–5). Full geometry optimizations and subsequent harmonic vibrational frequency computations were performed using MP2 with a triple-ζ correlation consistent basis set augmented with diffuse functions on the heavy atoms (cc-pVTZ for H and aug-cc-pVTZ for O and Ar; denoted as haTZ). Optimized structures and harmonic vibrational frequencies were also obtained with the two-body–many-body (2b:Mb) and three-body–many-body (3b:Mb) techniques; here, high-level CCSD(T) computations capture up through the two-body or three-body contributions from the many-body expansion, respectively, while less demanding MP2 computations recover all higher-order contributions. Five unique stationary points have been identified in which Ar binds to the cyclic water trimer, along with four for (H2O)4 and three for (H2O)5. To the best of our knowledge, eleven of these twelve structures have been characterized here for the first time. Ar consistently binds more strongly to the faces than the edges of the cyclic (H2O)n clusters, by as much as a factor of two. The 3b:Mb electronic energies computed with the haTZ basis set indicate that Ar binds to the faces of the water clusters by at least 3 kJ mol−1 and by nearly 6 kJ mol−1 for one Ar(H2O)5 complex. An analysis of the interaction energies for the different binding motifs based on symmetry-adapted perturbation theory (SAPT) indicates that dispersion interactions are primarily responsible for the observed trends. The binding of a single Ar atom to a face of these cyclic water clusters can induce perturbations to the harmonic vibrational frequencies on the order of 5 cm−1 for some hydrogen-bonded OH stretching frequencies.

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Insight into the Binding of Argon to Cyclic Water Clusters from Symmetry-Adapted Perturbation Theory

Rock,

Tschumper

2023

IJMS

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Fragment imaging in the infrared photodissociation of the Ar-tagged protonated water clusters H₃O⁺–Ar and H⁺(H₂O)₂–Ar

Abstract: Infrared photodissociation of protonated water clusters with an Ar atom, H3O+-Ar and H+(H2O)2-Ar, was investigated by an imaging technique for mass-selected ions, to unveil intra- and intermolecular vibrational dynamics. The...

Cited by 1 publication

References 112 publications

Insight into the Binding of Argon to Cyclic Water Clusters from Symmetry-Adapted Perturbation Theory

Insight into the Binding of Argon to Cyclic Water Clusters from Symmetry-Adapted Perturbation Theory

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