2019
DOI: 10.1063/1.5095857
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Ab initio spectroscopic characterization of the radical CH3OCH2 at low temperatures

Abstract: Spectroscopic and structural properties of methoxymethyl radical (CH 3 OCH 2 , RDME) are determined using explicitly correlated ab initio methods. This radical of astrophysical and atmospheric relevance has not been fully characterized at low temperatures, which has delayed the astrophysical searches. We provide rovibrational parameters, excitations to the low energy electronic states, torsional and inversion barriers and low vibrational energy levels. In the electronic ground state (X 2 A), which appears "cle… Show more

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Cited by 5 publications
(11 citation statements)
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“…The validity of this approximation has been corroborated in previous studies of other molecules providing really accurate parameters, the deviations of which are of few MHz. 59 In the case of cis-methyl formate the computed parameters are in a very good agreement with previous experimental data (A 0 = 19982.19530(56) MHz, B 0 = 6914.03971(17) MHz, C 0 = 5304.49791(17) MHz 32 ). The parameters for the trans conformer, for which the agreement with the laboratory data 34 is modest, are also provided.…”
Section: ■ Computational Detailssupporting
confidence: 86%
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“…The validity of this approximation has been corroborated in previous studies of other molecules providing really accurate parameters, the deviations of which are of few MHz. 59 In the case of cis-methyl formate the computed parameters are in a very good agreement with previous experimental data (A 0 = 19982.19530(56) MHz, B 0 = 6914.03971(17) MHz, C 0 = 5304.49791(17) MHz 32 ). The parameters for the trans conformer, for which the agreement with the laboratory data 34 is modest, are also provided.…”
Section: ■ Computational Detailssupporting
confidence: 86%
“…It is well-known that VPT2 is not the proper treatment of the internal motion responsible for the nonrigidity as some unrealistic anharmonic contributions can be noted . For the LAMs, it is difficult to predict good fundamentals.…”
Section: Resultsmentioning
confidence: 99%
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“…A complex distribution of the torsional energy levels can be expected. With respect to the CH 2 torsion, the barrier in CH 3 COCH 2 is ~0.70 V 2 CH2-CHO and of the same order of magnitude as in CH 3 OCH 2 43 . Excited electronic states.…”
Section: Resultsmentioning
confidence: 91%
“…The next section presents the results and the discussion about the barrierless formation processes of acetone and the corresponding kinetic rates; the spectroscopic characterization of the radicals using two different procedures (one of them suitable for species with large amplitude vibrations and the far infrared region), is explored. Our recent studies of acetone 42 and the CH 3 OCH 2 radical 43 are examples of this last procedure. Finally, the conclusions are drawn.…”
Section: Introductionmentioning
confidence: 99%