Full metadata record
DC FieldValueLanguage
dc.contributor.authorTsuge, Masashien_US
dc.contributor.authorKalinowski, Jaroslawen_US
dc.contributor.authorGerber, R. Bennyen_US
dc.contributor.authorLee, Yuan-Pernen_US
dc.date.accessioned2015-07-21T08:29:27Z-
dc.date.available2015-07-21T08:29:27Z-
dc.date.issued2015-03-19en_US
dc.identifier.issn1089-5639en_US
dc.identifier.urihttp://dx.doi.org/10.1021/jp5097037en_US
dc.identifier.urihttp://hdl.handle.net/11536/124502-
dc.description.abstractProton-bound rare-gas dimer (RgHRg)(+), in which Rg represents a rare-gas atom, serves as a prototypical system for proton solvation by inert-gas atoms. Until now, only centrosymmetric species with Rg = Ar, Kr, or Xe have been identified with infrared spectra. We employed electron bombardment during deposition of a mixture of Xe (or Kr) in p-H-2 at 3.2 K to prepare (RgHRg)(+). Lines at 847.0 and 972.1 cm(-1) are assigned as the Rg-H-Rg antisymmetric stretching (nu(3)) mode and its combination with the RgHRg symmetric stretching (nu(1) + nu(3)) mode of (XeHXe)(+) in solid p-H-2, respectively. Lines at 871.1 and 974.0 cm(-1) are assigned as the nu(3) and nu(1) + nu(3) modes of (KrHKr)(+) in solid p-H-2, respectively. Slightly shifted and broadened lines were observed for these species in solid n-H-2. These results agree satisfactorily with reported experimental values of (XeHXe)(+) and (KrHKr)(+) in solid Xe, Kr, and Ar, and with the quantum-chemically predicted anharmonic vibrational wavenumbers of these species in the gaseous phase; the significant spectral shifts in various matrixes are rationalized with the proton affinities of the hosts. When a mixture of Xe and Kr in p-H-2 was used, an additional broad feature at 1284 cm(-1) was observed and assigned as the nu(3) mode of (KrHXe)(+) in solid p-H-2. This line shifted to 1280 cm(-1) in solid n-H-2 and the corresponding line of (KrDXe)(+) was observed at 954 cm(-1) in n-D-2. The observations of these lines are new; the wavenumbers significantly blue shifted from those of the centrosymmetric (RgHRg)(+) agree with the quantum-chemically predicted anharmonic vibrational wavenumbers of 1279 cm(-1) for (KrHXe)(+) and 916 cm(-1) for (KrDXe)(+). Analysis of the computational results shows that electronic correlation effects play a much greater role for the asymmetric than for the symmetric species. An interpretation for this is provided.en_US
dc.language.isoen_USen_US
dc.titleInfrared Identification of Proton-Bound Rare-Gas Dimers (XeHXe)(+), (KrHKr)(+), and (KrHXe)(+) and Their Deuterated Species in Solid Hydrogenen_US
dc.typeArticleen_US
dc.identifier.doi10.1021/jp5097037en_US
dc.identifier.journalJOURNAL OF PHYSICAL CHEMISTRY Aen_US
dc.citation.volume119en_US
dc.citation.issue11en_US
dc.citation.spage2651en_US
dc.citation.epage2660en_US
dc.contributor.department應用化學系zh_TW
dc.contributor.department應用化學系分子科學碩博班zh_TW
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.contributor.departmentInstitute of Molecular scienceen_US
dc.identifier.wosnumberWOS:000351557300051en_US
dc.citation.woscount0en_US
Appears in Collections:Articles