The smallest proton-bound dimer H5+ : theoretical progress

Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
Rita Prosmiti, Álvaro Valdés

Abstract

The protonated hydrogen dimer, H5+, is the smallest system including proton transfer, and has been of long-standing interest since its first laboratory observation in 1962. H5+ and its isotopologues are the intermediate complexes in deuterium fractionation reactions, and are of central importance in molecular astrophysics. The recently recorded infrared spectra of both H5+ and D5+ reveal a rich vibrational dynamics of the cations, which presents a challenge for standard theoretical approaches. Although H5+ is a four-electron ion, which makes highly accurate electronic structure calculations tractable, the construction of ab initio-based potential energy and dipole moment surfaces has proved a hard task. In the same vein, the difficulties in treating the nuclear motion could also become cumbersome due to their high dimensionality, floppiness and/or symmetry. These systems are prototypical examples for studying large-amplitude motions, as they are highly delocalized, interconverting between equivalent minima through internal rotation and proton transfer motions requiring state-of-the-art treatments. Recent advances in the computational vibrational spectroscopy of the H5+ cation and its isotopologues are reported from full quantum...Continue Reading

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Citations

Aug 6, 2019·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Jonathan Tennyson, Steve Miller

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