Towards complete assignment of the infrared spectrum of the protonated water cluster H⁺(H₂O)₂₁.

ABSTRACT: The spectroscopic features of protonated water species in dilute acid solutions have been long sought after for understanding the microscopic behavior of the proton in water with gas-phase water clusters H⁺(H₂O)_n extensively studied as bottom-up model systems. We present a new protocol for the calculation of the infrared (IR) spectra of complex systems, which combines the fragment-based Coupled Cluster method and anharmonic vibrational quasi-degenerate perturbation theory, and demonstrate its accuracy towards the complete and accurate assignment of the IR spectrum of the H⁺(H₂O)₂₁ cluster. The site-specific IR spectral signatures reveal two distinct structures for the internal and surface four-coordinated water molecules, wh

SUBMITTER: Liu J 

PROVIDER: S-EPMC8536673 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature