Infrared Spectroscopy and Anharmonic Vibrational Analysis of (H2O-Krn)+(n = 1-3): Hemibond Formation of the Water Radical Cation

Jing Min Liu, Tomoki Nishigori, Toshihiko Maeyama, Qian Rui Huang, Marusu Katada, Jer Lai Kuo, Asuka Fujii

Research output: Contribution to journalArticlepeer-review

Abstract

The hemibond is a nonclassical covalent bond formed between a radical (cation) and a closed shell molecule. The hemibond formation ability of water has attracted great interest, concerning its role in ionization of water. While many computational studies on the water hemibond have been performed, clear experimental evidence has been hardly reported because the hydrogen bond formation overwhelms the hemibond formation. In the present study, infrared photodissociation spectroscopy is applied to (H2O-Krn)+ (n = 1-3) radical cation clusters. The observed spectra of (H2O-Krn)+ are well reproduced by the anharmonic vibrational simulations based on the hemibonded isomer structures. The firm evidence of the hemibond formation ability of water is revealed.

Original languageEnglish
Pages (from-to)7997-8002
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume12
Issue number33
DOIs
Publication statusPublished - 2021 Aug 26

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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