| Title: | Infrared spectroscopy of H+(CO)2 in the gas phase and in para-hydrogen matrices |
| Authors: | Daniel, Leicht Browse this author |
| Brandon M., Rittgers Browse this author |
| Gary E., Douberly Browse this author |
| Wagner, J. Philipp Browse this author |
| McDonald, David C Browse this author |
| Mauney, Daniel T Browse this author |
| Tsuge, Masashi Browse this author |
| Lee, Yuan-Pern Browse this author |
| Duncan, Michael A Browse this author |
| Issue Date: | 25-Aug-2020 |
| Publisher: | American Institute of Physics |
| Journal Title: | The Journal of Chemical Physics |
| Volume: | 153 |
| Issue: | 8 |
| Start Page: | 084305 |
| Publisher DOI: | 10.1063/5.0019731 |
| Abstract: | The 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 H2) 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. |
| Rights: | This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in https://aip.scitation.org/doi/full/10.1063/5.0019731 and may be found at https://aip.scitation.org/doi/full/10.1063/5.0019731 |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/82519 |
| Appears in Collections: | 低温科学研究所 (Institute of Low Temperature Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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