Photoelectron Spectroscopy and Structures of X-…CH2O (X=F, Cl, Br, I) Complexes

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Abstract

A combined experimental and theoretical approach has been used to investigate X -… CH 2 O (X=F, Cl, Br, I) complexes in the gas phase. Photoelectron spectroscopy, in tandem with time-of-flight mass spectrometry, has been used to determine electron binding energies for the Cl -… CH 2 O, Br -… CH 2 O, and I - …CH 2 O species. Additionally, high-level CCSD(T) calculations found a C 2v minimum for these three anion complexes, with predicted electron detachment energies in excellent agreement with the experimental photoelectron spectra. F -… CH 2 O was also studied theoretically, with a C s hydrogen-bonded complex found to be the global minimum. Calculations extended to neutral X … CH 2 O complexes, with the results of potential interest to atmospheric CH 2 O chemistry.

Original languageEnglish
Pages (from-to)69-75
JournalChemPhysChem: a European journal of chemical physics and physical chemistry
Volume22
Issue number1
DOIs
Publication statusPublished - 7 Jan 2021

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