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dc.contributor.authorLeicht, Danielen_US
dc.contributor.authorRittgers, Brandon M.en_US
dc.contributor.authorDouberly, Gary E.en_US
dc.contributor.authorWagner, J. Philippen_US
dc.contributor.authorMcDonald, David C., IIen_US
dc.contributor.authorMauney, Daniel T.en_US
dc.contributor.authorTsuge, Masashien_US
dc.contributor.authorLee, Yuan-Pernen_US
dc.contributor.authorDuncan, Michael A.en_US
dc.date.accessioned2020-10-05T02:01:54Z-
dc.date.available2020-10-05T02:01:54Z-
dc.date.issued2020-08-28en_US
dc.identifier.issn0021-9606en_US
dc.identifier.urihttp://dx.doi.org/10.1063/5.0019731en_US
dc.identifier.urihttp://hdl.handle.net/11536/155326-
dc.description.abstractThe H+(CO)(2) and D+(CO)(2) molecular ions were investigated by infrared spectroscopy in the gas phase and in para-hydrogen matrices. In the gas phase, ions were generated in a supersonic molecular beam by a pulsed electrical discharge. After extraction into a time-of-flight mass spectrometer, the ions were mass selected and probed by infrared laser photodissociation spectroscopy in the 700 cm(-1)-3500 cm(-1) region. Spectra were measured using either argon or neon tagging, as well as tagging with an excess CO molecule. In solid para-hydrogen, ions were generated by electron bombardment of a mixture of CO and hydrogen, and absorption spectra were recorded in the 400 cm(-1)-4000 cm(-1) region with a Fourier-transform infrared spectrometer. A comparison of the measured spectra with the predictions of anharmonic theory at the CCSD(T)/ANO1 level suggests that the predominant isomers formed by either argon tagging or para-hydrogen isolation are higher lying (+7.8 kcal mol(-1)), less symmetric isomers, and not the global minimum proton-bound dimer. Changing the formation environment or tagging strategy produces other non-centrosymmetric structures, but there is no spectroscopic evidence for the centrosymmetric proton-bound dimer. The formation of higher energy isomers may be caused by a kinetic effect, such as the binding of X (=Ar, Ne, or H-2) to H+(CO) prior to the formation of X H+(CO)(2). Regardless, there is a strong tendency to produce non-centrosymmetric structures in which HCO+ remains an intact core ion.en_US
dc.language.isoen_USen_US
dc.titleInfrared spectroscopy of H+(CO)(2) in the gas phase and in para-hydrogen matricesen_US
dc.typeArticleen_US
dc.identifier.doi10.1063/5.0019731en_US
dc.identifier.journalJOURNAL OF CHEMICAL PHYSICSen_US
dc.citation.volume153en_US
dc.citation.issue8en_US
dc.citation.spage0en_US
dc.citation.epage0en_US
dc.contributor.department交大名義發表zh_TW
dc.contributor.department應用化學系zh_TW
dc.contributor.departmentNational Chiao Tung Universityen_US
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.identifier.wosnumberWOS:000565705700001en_US
dc.citation.woscount0en_US
Appears in Collections:Articles