Journal Article

PUBDB-2026-00307

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Microwave spectroscopy of partially and fully deuterated HCl dihydrate clusters

Bhujel, A. ; Akter, S. ; Sharma, S. ; Ali, M. Q. ; Hawkins, C. ; Xie, F.Extern* ; Schnell, M.CFEL*DESY* ; Park, G. B. (Corresponding author)

2025
American Institute of Physics Melville, NY

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Please use a persistent id in citations: doi:10.1063/5.0305151  doi:10.3204/PUBDB-2026-00307

Abstract: A detailed understanding of water’s remarkable ability to solvate small molecules is a central theme in chemistry. In this work, we have identified 12 new partially and fully deuterated isotopologues of the hydrochloric acid dihydrate cluster, (H2O)2 · HCl, by chirped-pulse Fourier transform microwave spectroscopy. We also performed high-level ab initio calculations relevant to the structure and dynamics of the cluster. The observation of singly substituted isotopologues at each unique hydrogen position enables a more detailed experimental characterization of the geometry than was possible previously. In addition, an analysis of splittings in the spectrum that are caused by population of more than one vibration-tunneling level enables a detailed characterization of hydrogen bond-breaking bifurcation tunneling motions that occur in the complex. Not only do our results confirm theoretical predictions about hydrogen atoms that are permuted by the tunneling motions—they also provide experimental evidence for concerted large-amplitude motions of other atoms. Finally, an analysis of the chlorine nuclear quadrupole coupling tensor suggests that the HCl bonding character might be influenced to a small extent by isotopic substitution of atoms involved in the Cl–H⋯O hydrogen bond due to zero-point vibrational effects.

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Contributing Institute(s):

1. Spectroscopy of molecular processes (FS-SMP)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2025

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; National-Konsortium ; PubMed Central ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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