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Shy, Jow−Tsong; Farley, John W.; Wing, William H.

doi:10.1103/physreva.24.1146

Cited by 41 publications

(11 citation statements)

References 15 publications

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“…For example, this difference reaches from four to five orders of magnitude for ͓DCO + ͔ / ͓HCO + ͔. 5,6 FA has two conformers ͑cis and trans), which differ by the orientation of the OH group. Both conformers have a planar structure and the C s symmetry.…”

Section: Introductionmentioning

confidence: 99%

Spectroscopic study of cis-to-trans tunneling reaction of HCOOD in rare gas matrices

Domanskaya¹,

Marushkevich²,

Khriachtchev³

et al. 2009

The Journal of Chemical Physics

106

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The higher energy conformer (cis) of HCOOD is prepared by vibrational excitation of the trans form. The cis conformer decays back to the conformational ground state (trans) via tunneling of deuterium. The tunneling process in HCOOD in rare gas matrices is extremely slow (in scale of weeks). We present new measurements of the tunneling rate constants, which characterize the efficiency of the cis-to-trans conversion process in Ne, Ar, Kr, and Xe matrices. The tunneling rates of HCOOD follow the trend k(Xe) approximately = k(Kr)>k(Ar) approximately = k(Ne), which is anomalous with respect to the reaction barrier of the solvated molecule. We propose a semiempirical energetic scheme of solid state solvation, which is consistent with all experimental observation. The temperature dependence of the tunneling constants rates of HCOOD is very weak compared to HCOOH in all matrices. The fundamental vibrational frequencies of the cis and trans conformers of HCOOD in various matrices are reported.

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Section: Introductionmentioning

confidence: 99%

Spectroscopic study of cis-to-trans tunneling reaction of HCOOD in rare gas matrices

Domanskaya¹,

Marushkevich²,

Khriachtchev³

et al. 2009

The Journal of Chemical Physics

106

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“…Due to its fundamental and astrophysical importance, H 2 D + has been the subject of a substantial number of spectroscopic studies. The first successful spectroscopic investigation of H 2 D + was carried out by Shy, Farley & Wing (1981) where nine rotational‐vibrational transitions were measured in the infrared region between 1800 and 2000 cm −1 using Doppler‐tuned fast‐ion laser technique, but no specific spectroscopic assignments were made. This was followed by other spectroscopic investigations which include the observation and identification of the strong and highly important rotational 1 10 –1 11 transition line of ortho‐H 2 D + at 372 GHz by Bogey et al (1984) and Warner et al (1984).…”

Section: Introductionmentioning

confidence: 99%

A computed line list for the H2D+ molecular ion

Sochi¹,

Tennyson²

2010

Monthly Notices of the Royal Astronomical Society

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A comprehensive, calculated line list of frequencies and transition probabilities for the singly deuterated isotopologue of H3+, H2D+, is presented. The line list, called ST1, contains over 22 million rotational-vibrational transitions occurring between more than 33 thousand energy levels; it covers frequencies up to 18500 cm-1. All energy levels with rotational quantum number, J, up to 20 are considered, making the line list useful for temperatures up to at least 3000 K. About 15% of these levels are fully assigned with approximate rotational and vibrational quantum numbers. The list is calculated using a previously proposed, high accuracy, ab initio model and consistency checks are carried out to test and validate the results. These checks confirm the accuracy of the list. A temperature-dependent partition function, valid over a more extended temperature range than those previously published, and cooling function are presented. Temperature-dependent synthetic spectra in the frequency range 0 - 10000 cm-1 are also given.Comment: 7 pages, 3 figures, 5 table

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“…The first spectroscopic study of H 2 D + was carried out by Shy et al [22] by using ion-beam Doppler-tuned spectroscopy in the infrared region. The rotational assignment of the spectra was attempted on the basis of theoretical calculations on H þ 3 and its isotopic species by Carney and Porter [23], but no definite assignment and thus no molecular constants were obtained at the time of the observation.…”

Section: Introductionmentioning

confidence: 99%