A high-resolution infrared spectral survey of 103P/Hartley 2 on the night of the EPOXI closest approach

Russo, N. Dello; Vervack, R. J.; Weaver, Harold A.; Lisse, C. M.; Kawakita, Hideyo; Kobayashi, Hitomi; Cochran, A. L.; Harris, Walter M.; Bockelée‐Morvan, Dominique; Biver, Nicolás; Crovisier, J.; McKay, Adam

doi:10.1016/j.icarus.2012.05.023

Cited by 15 publications

(1 citation statement)

References 69 publications

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“…This would indirectly aid in the detection of new molecules by clarifying unknown spectra of known molecules. Many cometary lines from the near-UV and visible regions of the electromagnetic spectrum are unattributed, representing significant knowledge gaps in the characterization of these bodies and their rovibronic spectra [ 3 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 ]. The detection of H

and CO

in situ by the Rosetta spacecraft as well as the presence of peaks in low resolution double focusing mass spectrometer results corresponding to the mass of H

, also during this mission to comet 67P, make an understanding of the full rovibronic spectra of these three molecules desirable for subsequent remote sensing within planetary science beyond fundamental spectroscopic clarification of these three molecular cations.…”

Section: Introductionmentioning

confidence: 99%

Complete, Theoretical Rovibronic Spectral Characterization of the Carbon Monoxide, Water, and Formaldehyde Cations

2023

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New high-level ab initio quartic force field (QFF) methods are explored which provide spectroscopic data for the electronically excited states of the carbon monoxide, water, and formaldehyde cations, sentinel species for expanded, recent cometary spectral analysis. QFFs based on equation-of-motion ionization potential (EOM-IP) with a complete basis set extrapolation and core correlation corrections provide assignment for the fundamental vibrational frequencies of the Ã 2B1 and B̃ 2A1 states of the formaldehyde cation; only three of these frequencies have experimental assignment available. Rotational constants corresponding to these vibrational excitations are also provided for the first time for all electronically excited states of both of these molecules. EOM-IP-CCSDT/CcC computations support tentative re-assignment of the ν1 and ν3 frequencies of the B̃ 2B2 state of the water cation to approximately 2409.3 cm−1 and 1785.7 cm−1, respectively, due to significant disagreement between experimental assignment and all levels of theory computed herein, as well as work by previous authors. The EOM-IP-CCSDT/CcC QFF achieves agreement to within 12 cm−1 for the fundamental vibrational frequencies of the electronic ground state of the water cation compared to experimental values and to the high-level theoretical benchmarks for variationally-accessible states. Less costly EOM-IP based approaches are also explored using approximate triples coupled cluster methods, as well as electronically excited state QFFs based on EOM-CC3 and the previous (T)+EOM approach. The novel data, including vibrationally corrected rotational constants for all states studied herein, provided by these computations should be useful in clarifying comet evolution or other remote sensing applications in addition to fundamental spectroscopy.

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and CO

in situ by the Rosetta spacecraft as well as the presence of peaks in low resolution double focusing mass spectrometer results corresponding to the mass of H

Section: Introductionmentioning

confidence: 99%