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Journal article
Communication: Trapping a proton in argon: Spectroscopy and theory of the proton-bound argon dimer and its solvation
The Journal of chemical physics, Vol.145(23), p.231101
12/21/2016
PMID: 28010076
Web of Science ID: WOS:000391688900001
Abstract
Ion-molecule complexes of the form H+ Ar-n are produced in pulsed-discharge supersonic expansions containing hydrogen and argon. These ions are analyzed and mass-selected in a reflectron time-of-flight spectrometer and studied with infrared laser photodissociation spectroscopy. Infrared spectra for the n = 3-7 complexes are characterized by a series of strong bands in the 900-2200 cm(-1) region. Computational studies at the MP2/aug-cc-pVTZ level examine the structures, binding energies, and infrared spectra for these systems. The core ion responsible for the infrared bands is the proton-bound argon dimer, Ar-H+-Ar, which is progressively solvated by the excess argon. Anharmonic vibrational theory is able to reproduce the vibrational structure, identifying it as arising from the asymmetric proton stretch in combination with multiple quanta of the symmetric argon stretch. Successive addition of argon shifts the proton vibration to lower frequencies, as the charge is delocalized over more ligands. The Ar-H+-Ar core ion has a first solvation sphere of five argons. Published by AIP Publishing.
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Details
- Title
- Communication: Trapping a proton in argon
- Publication Details
- The Journal of chemical physics, Vol.145(23), p.231101
- Resource Type
- Journal article
- Publisher
- AIP Publishing
- Number of pages
- 6
- Grant note
- National Science Foundation (MAD): CHE-1464708 Academia SinicaMinistry of Science and Technology (MOST) of Taiwan: MOST101-2113-M-001-023-MY3, MOST104-2113-M-001-017 Cluster of Excellence RESOLV - Deutsche Forschungsgemeinschaft: EXC 1069 Direct For Mathematical & Physical Scien; Division Of Chemistry: 1464708
The authors gratefully acknowledge funding for this research by the National Science Foundation (MAD Grant No. CHE-1464708) and grants from Academia Sinica and the Ministry of Science and Technology (MOST) of Taiwan (Nos. MOST101-2113-M-001-023-MY3 and MOST104-2113-M-001-017). Computational resources were supported in part by the National Center for High-Performance Computing (NCHC). We would also like to thank Mr. Jheng-Wei Li and Dr. Masato Morita for the DVR scanner and DVR solver, respectively. D. Leicht was supported by the Cluster of Excellence RESOLV (No. EXC 1069) funded by the Deutsche Forschungsgemeinschaft.
- Copyright
- Rights managed by AIP Publishing.
- Identifiers
- WOS:000391688900001; 99381548019006600
- Academic Unit
- Chemistry; Hal Marcus College of Science and Engineering
- Language
- English