Infrared spectroscopy of H+(CO)2 in the gas phase and in <i>para</i>-hydrogen matrices
書誌事項
- タイトル別名
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- Infrared spectroscopy of H+(CO)2 in the gas phase and in para-hydrogen matrices
抄録
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.
収録刊行物
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- The Journal of Chemical Physics
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The Journal of Chemical Physics 153 (8), 084305-, 2020-08-25
American Institute of Physics
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詳細情報 詳細情報について
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- CRID
- 1050852174919846016
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- NII論文ID
- 120007140369
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- ISSN
- 10897690
- 00219606
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- HANDLE
- 2115/82519
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- 本文言語コード
- en
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- 資料種別
- journal article
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- データソース種別
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