REVIEW 3 major objections 5 minor 99 references
Hydrogenation of acetaldehyde on interstellar ice analogs reveals limited destruction
T0 review · 3 major / 5 minor · reviewed 2026-08-11 · deepseek-v4-flash
Pith's one-line read Acetaldehyde on interstellar ice survives hydrogen bombardment because the dominant reaction is an H-abstraction that immediately gets reversed, limiting net destruction to about 10%.
desk verdict Solid experimental-theoretical case that acetaldehyde resists hydrogenation via an abstraction/reformation loop; the 10% loss is real, but the 0.90 reformation branching ratio is an assumption, not a measurement. read the letter →
The pith
A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.
The reading
What carries the argument
The load-bearing machinery is the R1→R8 closed loop: a fast H-abstraction at the formyl position creates CH3CO + H2, and a barrierless radical–radical H addition back at the carbon reforms CH3CHO. It is carried quantitatively by instanton rate constants (semiclassical tunneling paths computed from rev-DSD-PBEP86(D4)/jun-cc-pV(T+d)Z geometries with CCSD(T) energy corrections) and by broken-symmetry DFT potential energy scans showing that R8–R10 are barrierless. The reaction–diffusion competition picture, k = kR/(kR + kDiff), is used to explain why the slower H-addition channels are suppressed even when H approaches from a favorable orientation, and experiments with isotopic D labeling provide the observable fingerprint (CH3CDO).
What would settle it
A two-isotope pulse experiment would settle it: first expose CH3CHO ice to D atoms long enough to drive the abstraction channel and form CH3CO, then switch to H atoms. If the closed loop R8 is real and dominant, CH3CO + H should rapidly produce unlabeled CH3CHO, and the total acetaldehyde inventory should remain near 90% while ketene, methane, and CO stay minor. If most of the surviving acetaldehyde was untouched rather than reformed, the D-to-H switch would produce little new unlabeled CH3CHO and the CH3CO would instead accumulate as H2CCO, CH4, and CO.
Extended reading notes
Core claim
The paper's central claim is that the CH3CHO + H reaction on interstellar ice analogues is dominated by H-abstraction at the aldehydic hydrogen, not by H-addition, and that this single branching choice protects the molecule. Rate constants from instanton theory, including nuclear tunneling and an implicit water-ice environment, put R1 (CH3CHO + H → CH3CO + H2) above all other channels by roughly four orders of magnitude at interstellar temperatures, with a kinetic isotope effect kH/kD of 34.7 at 50 K for this channel. The dominant product, the acetyl radical, then reacts with H essentially without a barrier at every position: addition at carbon reforms CH3CHO (R8), elimination at the methyl group gives ketene plus H2 (R9), addition at oxygen gives the carbene CH3COH (R10), and C–C cleavage gives CH4 + CO (R11). Experiments on 1 ML acetaldehyde on compact amorphous solid water and on Al at 10 K show only about 10% net destruction after two hours of H exposure, with the authors assigning the roughly 90% remaining to reformation via R8; D experiments directly show CH3CDO formation, the isotopic fingerprint of the abstraction–addition cycle. The paper concludes that acetaldehyde is resilient against hydrogenation, that ethanol is not a direct hydrogenation product of acetaldehyde, and that the observed H2CCO, CO, CH4, H2CO, CH3OH, and C2H5OH are all minor secondary products of the CH3CO radical chemistry.
Load-bearing premise
The argument assumes that most of the acetaldehyde left after hydrogen exposure was consumed and then re-formed through CH3CO + H, rather than simply never having reacted; if most of it never reacted, the closed-loop protection would be overstated, although the 10% destruction result would still hold.
Editorial extensions
If this is right
- Astrochemical models should treat CH3CHO hydrogenation as essentially a no-op: deactivate R2–R4 and set alpha(R8) = 0.90, with alpha(R9) = alpha(R10) = alpha(R11) = 0.03.
- The H-abstraction/D-addition cycle gives a natural route to CH3CDO, explaining the unusually high CH3CDO/CH3CHO ratio in IRAS16293-2422.
- Ethanol is not built by direct hydrogenation of acetaldehyde; the C2H5OH seen in experiments comes from secondary reactions of CH3CO (via CH3COH and CH3CHOH), so models linking CH3CHO to C2H5OH should be revised.
- Minor products H2CCO, CO, CH4, H2CO, and CH3OH can all be accounted for through the CH3CO radical's subsequent H reactions, with CH4 and CO from R11 and CO hydrogenation producing H2CO and CH3OH.
- Reactive desorption of acetaldehyde is not observed in these experiments, but the high exothermicity of R8 (about −399 kJ/mol) plus the low binding energy of CH3CHO makes chemical desorption a plausible channel that the paper cannot confirm.
Reading between the lines
- If the closed-loop picture generalizes, other interstellar molecules with a weakly bound abstractable hydrogen may be far more resistant to H-atom processing than their net hydrogenation would suggest; a testable prediction is that the ratio of H-abstraction to H-addition rate constants, not just barrier heights, decides which complex organic molecules survive on grains.
- The paper's alpha(R8) = 0.90 is an effective branching ratio derived from the final CH3CHO inventory; as the paper acknowledges, if ketene hydrogenation also regenerates acetaldehyde, the true microscopic R8 branching could be lower while still reproducing the experiment.
- A two-isotope pulse experiment would separate 'never reacted' from 'reformed' acetaldehyde: expose CH3CHO ice to D atoms to form CH3CO, then switch to H atoms; the closed-loop mechanism predicts rapid appearance of unlabeled CH3CHO, whereas a 'never reacted' explanation predicts little new unlabeled acetaldehyde.
Editorial analysis
A structured set of objections, weighed in public.
Referee Report
Summary. This paper combines high-level instanton rate calculations for CH3CHO + H/D with hydrogenation and deuteration experiments on 1 ML CH3CHO on c-ASW and Al substrates at 10 K. The central claim is that H abstraction at the formyl position (R1) dominates H addition to acetaldehyde, that the resulting CH3CO radical reacts barrierlessly with H/D at all reactive positions, and that reformation of CH3CHO through CH3CO + H (R8) creates a protective closed loop that limits net destruction to about 10%. The authors derive rate constants from CCSD(T)/aug-cc-pVTZ//rev-DSD-PBEP86(D4) calculations, support them with CH3CDO formation in deuteration experiments, and use the measured surviving CH3CHO fraction to assign branching ratios alpha(R8)=0.90 and alpha(R9-R11)=0.03 in Appendix B. They also report minor products CO, CH4, H2CCO, H2CO, CH3OH, and C2H5OH, discuss reactive desorption, and provide modeling recommendations.
Significance. If the central claim holds, the paper is significant for astrochemistry: it identifies H abstraction rather than H addition as the dominant CH3CHO + H channel, explains the resilience of acetaldehyde against hydrogenation, and offers a mechanism for CH3CDO enrichment in prestellar cores. The high-level instanton rates, the explicit inclusion of nuclear tunneling, and the independent experiments showing CH3CDO formation are real strengths. The limited-destruction conclusion is supported by two independent legs and is likely to survive. However, the quantitative closed-loop branching ratio alpha(R8)=0.90 and the resulting modeling recommendations are not supported by the same evidence as the headline result, and the paper itself acknowledges that H2CCO hydrogenation could reform CH3CHO and alter the alpha values. Thus the central mechanistic narrative is defensible but needs revision to separate what is measured from what is inferred.
major comments (3)
- [Section 4.1 and Appendix B] The inference that alpha(R8)=0.90 is not empirically established. The measured 10% decrease in the 1728 cm^-1 band is a remaining-fraction measurement; it does not by itself distinguish the picture in which most CH3CHO molecules are consumed and reformed through R8 from the picture in which only about 10% of CH3CHO molecules ever react. The text in Section 4.1 states that '90 percent of the reactive events in this direction, determined from the total fraction of CH3CHO remaining after concluding our experiments,' which converts a remaining fraction into a reactive-event fraction without justification. Appendix B compounds this by acknowledging that H2CCO hydrogenation to CH3CHO (Ferrero et al. 2023) could alter the alpha values and by giving no uncertainty on the 10% conversion. Since the closed-loop protection narrative and the modeling recommendations rest on alpha(R8)=0.90, this is a load-bearing gap. I suggest either relabeling alpha(R8) as a scenario-dependent quantity or adding a simple kinetic model that tests limiting cases (e.g., 10% reacted vs. 100% reacted with a 10% leak) against the observed product yields.
- [Section 3.1.3 and Table 2] The branching ratios for R9-R11 are not determined by either theory or experiment. For the CH3CO + H system, the barrierless scans in Figure 5 establish that channels R8-R10 are accessible, but no rate constants or branching ratios are computed for them; the reaction-diffusion argument following Eq. (2) assumes that all directions are equally possible without a quantitative orientational weighting. On the experimental side, Section 3.2.1 states that no distinct infrared features for CH3CO + H products could be observed in the pre-deposition experiments, so the alpha values are not measured directly either. The statement in Appendix B that the remaining 10% 'should be distributed along the different reaction channels R9-R11' is a modeling choice rather than a determination. This matters because the prominence of the 'closed loop that protects the molecule' is quantitatively tied to alpha(R8)=0.90; a much smaller alpha(R8) would still preserve the limited-destruction conclusion but would change the mechanistic emphasis.
- [Section 4.1 and Section 5, item 1] The abstract and conclusions describe the 10% as 'conversion to products different than CH3CHO', but the experiment measures net loss of the 1728 cm^-1 band. This loss could include reactive desorption, which Section 4.2 acknowledges is experimentally hard to separate from the 10% non-reformed fraction, as well as any undetected non-IR-active products. Thus the statement that 90% of CH3CHO remains 'unaffected or reformed' is not directly measurable in the present setup. This does not undermine the resilience conclusion, but the wording overstates the direct experimental support. Please distinguish explicitly between the measured band decrease and the inferred conversion to products different from CH3CHO.
minor comments (5)
- [Section 3.1.3] In the first paragraph, 'the study of the CH3O + H reaction' should read 'the study of the CH3CO + H reaction'.
- [Figure 5 caption] The caption does not explain the constrained C-H coordinate or the scan resolution behind the discontinuities in the R9 and R10 scans; please state these in the caption so readers can reproduce the reported behavior.
- [Appendix B] The recommended values alpha=0.90 for R8 and 0.03 for R9-R11 are presented without any uncertainty or sensitivity range, despite the paper's own caveat that H2CCO hydrogenation to CH3CHO could change them. A sensitivity statement would help modelers.
- [Figure 13 caption] The statement that the m/z = 30 signal in the D2 blank 'represents the fragmentation of CH3CHO' is not a standard assignment for CH3CHO mass spectra; please document the calibration or fragment spectrum used to support this assignment.
- [References] There are two separate entries for Jiménez-Serra et al. 2016 in the reference list; these should be consolidated.
Circularity Check
The experimentally 'constrained' reformation branching ratio α(R8)=0.90 is the measured 90% surviving acetaldehyde restated, so the closed-loop magnitude is the input measurement, not a derived prediction.
-
self definitional
[Section 4.1 and Appendix B (modeling recommendations, α(R8)=0.90)]
"...based on the experiment, is the most likely outcome, with an 90 % of the reactive events in this direction, determined from the total fraction of CH3CHO remaining after concluding our experiments. ... If we consider that reaction R8 is the only reaction from the CH3CHO + H then, the 90% of remaining CH3CHO in our hydrogenation experiment (Section 3.2.1) must come from reaction R8 alone. ... Therefore we recommend settingα=0.90 for R8 and 0.03 for R9-R11."
The experiment measures only net loss: the 1728 cm-1 band falls by ~10%, so 90% of CH3CHO remains. Section 4.1 itself allows the remainder to be 'either unaffected or reformed.' Appendix B converts that remaining fraction into a reactive-event branching ratio by assuming the 90% surviving molecules were consumed via R1 and quantitatively reformed via R8. A remaining fraction is not a reactive-event fraction: the same 10% loss is equally consistent with ~90% of CH3CHO never reacting, with R8 a minor channel. The paper's own caveat, that H2CCO hydrogenation reforming CH3CHO (Ferrero et al. 2023; Fedoseev et al. 2022) 'can vary' the α values, concedes the constraint is not unique.
full rationale
The central experimental conclusion (only ~10% net conversion of CH3CHO) is a direct FTIR measurement of the 1728 cm-1 band and is not circular. The instanton rate constants for R1-R4, with H-abstraction at the formyl position dominating by up to four orders of magnitude, are ab initio (CCSD(T)/rev-DSD-PBEP86) and are independently supported by the CH3CDO detection; the barrierless character of R8-R10 follows from broken-symmetry DFT scans. These give the mechanism independent content. The genuine circular step is narrower and quantitative: the branching-ratio 'constraint' α(R8)=0.90 (and α(R9-R11)=0.03 each) is presented as experimentally determined, but Appendix B obtains it by equating the measured 90% remaining CH3CHO with the fraction of reactive events that reform CH3CHO via R8. This is a self-definitional reduction: a surviving fraction is defined as a reformed fraction. The paper is transparent about the ambiguity, stating the remaining CH3CHO is 'either unaffected or reformed' and that H2CCO hydrogenation (Ferrero et al. 2023) would change the α values, which further shows the constraint is not forced by the data. Because the same 10% loss is compatible with a scenario in which only ~10% of molecules ever react, the closed-loop magnitude is not empirically fixed; it is the input restated as output. Self-citations (Molpeceres et al. 2022b, 2023) provide binding energies, methods, and context but are not load-bearing for the headline claim. Overall: partial circularity in the quantified branching ratios and modeling recommendations; the limited-destruction headline and the qualitative closed-loop mechanism survive on independent evidence.
Assumptions & free parameters
free parameters (2)
- alpha(R8): branching ratio for CH3CO + H to CH3CHO =
0.90
- alpha(R9-R11): branching ratios for CH3CO + H side channels =
0.03 each
assumptions (7)
- domain assumption Instanton (semiclassical tunneling) theory gives accurate rate constants at 10-100 K for H/D transfer reactions
- domain assumption The rev-DSD-PBEP86(D4)/jun-cc-pV(T+d)Z geometries and CCSD(T)/aug-cc-pVTZ single-point energies describe the CH3CHO + H PES accurately
- domain assumption Ice surface effects can be modeled by fixing the rotational partition function to unity (implicit surface) plus CPCM continuum solvation with epsilon=600
- domain assumption The 2H2O cluster test justifies the neglect of explicit water effects on the barriers
- domain assumption For CH3CO + H, broken-symmetry rev-DSD-PBEP86(D4) energies without CCSD(T) correction are adequate, with experiments serving as proxy benchmark
- domain assumption Reaction-diffusion competition with equal orientation weights determines the branching among barrierless channels
- domain assumption Energy dissipation occurs via the surface, and each reaction can be treated as an elementary step
Cite this review
Pith. "Pith review of Hydrogenation of acetaldehyde on interstellar ice analogs reveals limited destruction." pith.science (2026). https://pith.science/paper/J5BRSQB7
@misc{pith2026241217529,
author = {Pith},
title = {Pith review of: Hydrogenation of acetaldehyde on interstellar ice analogs reveals limited destruction},
year = {2026},
howpublished = {\url{https://pith.science/paper/J5BRSQB7}},
note = {Machine review of arXiv:2412.17529}
}
read the original abstract
We sought to determine which are the main hydrogenation paths of acetaldehyde (CH3CHO). As a partially unsaturated molecule, CH3CHO can have links with more hydrogenated species, like ethanol (C2H5OH) or with more unsaturated ones, like ketene (H2CCO). We used highly accurate quantum chemical calculations to determine the reaction rate constants for the CH3CHO + H/D reaction. Our theoretical results are confronted against our experiments on the hydrogenation and deuteration of CH3CHO ice. We find that acetaldehyde resists hydrogenation, with only a 10\% of conversion to products different than CH3CHO. This is due to a predominance of H-abstraction at the HCO moiety, with reaction rate constants up to four orders of magnitude higher than the next possible reaction channel, that is hydrogenation at the aldehydic carbon. The formed CH3CO radical experiences barrierless or nearly barrierless reactions in all possible reaction positions, reforming CH3CHO and creating a closed loop that protects the molecule against hydrogenation. We constrain the branching ratios for the second reaction from experiments. Our experiments agree with the calculations and from the combination of both we can explain the presence of H2CCO, CO, CH4, C2H5OH, H2CO or CH3OH as minor products at the end of the reaction. We provide recommendations for future modeling efforts. Our results show limited destruction of acetaldehyde, reinforcing the vision of this molecule as an abundant and resilient COM. From the experiments, we are not able to observe the reactive desorption of this molecule. Our results align with other modeling works, showing that the link between CH3CHO and C2H5OH is not direct. Finally, our results can explain the excess of CH3CDO found in prestellar cores.
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Reference graph
Works this paper leans on
-
[1]
, " * write output.state after.block = add.period write newline
ENTRY address archiveprefix author booktitle chapter edition editor howpublished institution eprint journal key month note number organization pages publisher school series title type volume year label extra.label sort.label short.list INTEGERS output.state before.all mid.sentence after.sentence after.block FUNCTION init.state.consts #0 'before.all := #1 ...
-
[2]
write newline
" write newline "" before.all 'output.state := FUNCTION n.dashify 't := "" t empty not t #1 #1 substring "-" = t #1 #2 substring "--" = not "--" * t #2 global.max substring 't := t #1 #1 substring "-" = "-" * t #2 global.max substring 't := while if t #1 #1 substring * t #2 global.max substring 't := if while FUNCTION word.in bbl.in " " * FUNCTION format....
-
[3]
Hydrogen transfer reactions of interstellar Complex Organic Molecules
Alvarez-Barcia, S., Russ, P., Kästner, J., & Lamberts, T. 2018, Monthly Notices of the Royal Astronomical Society, 479, 2007, arXiv: 1806.02062
work page Pith review arXiv 2018
-
[4]
Asgeirsson, V., Jónsson, H., & Wikfeldt, K. T. 2017, Journal of Physical Chemistry C, 121, 1648
2017
-
[5]
& Faure , A
Bacmann , A. & Faure , A. 2014, in SF2A-2014: Proceedings of the Annual meeting of the French Society of Astronomy and Astrophysics, ed. J. Ballet , F. Martins , F. Bournaud , R. Monier , & C. Reyl \'e , 3--8
2014
-
[6]
2012, Astronomy & Astrophysics, 541, L12
Bacmann, A., Taquet, V., Faure, A., Kahane, C., & Ceccarelli, C. 2012, Astronomy & Astrophysics, 541, L12
2012
-
[7]
& Cossi, M
Barone, V. & Cossi, M. 1998, The Journal of Physical Chemistry A, 102, 1995
1998
-
[8]
Bartlett, R. J. & Purvis, G. D. 1978, International Journal of Quantum Chemistry, 14, 561
1978
Show all 99 references
-
[9]
J., Jamieson , C
Bennett , C. J., Jamieson , C. S., Osamura , Y., & Kaiser , R. I. 2005, , 624, 1097
2005
-
[10]
E., Fuchs , G
Bisschop , S. E., Fuchs , G. W., van Dishoeck , E. F., & Linnartz , H. 2007, Astron. Astrophys., 474, 1061
2007
-
[11]
C., Savage, B
Bohlin, R. C., Savage, B. D., & Drake, J. F. 1978, The Astrophysical Journal, 224, 132
1978
-
[12]
T., et al
Bonfand, M., Belloche, A., Garrod, R. T., et al. 2019, Astronomy & Astrophysics, 628, A27
2019
-
[13]
2019, Journal of Chemical Physics, 150
Caldeweyher, E., Ehlert, S., Hansen, A., et al. 2019, Journal of Chemical Physics, 150
2019
-
[14]
Cazaux, S., Tielens, A. G. G. M., Ceccarelli, C., et al. 2003, Astrophys. J., 593, L51
2003
-
[15]
2014, in Protostars and Planets VI, ed
Ceccarelli , C., Caselli , P., Bockel \'e e-Morvan , D., et al. 2014, in Protostars and Planets VI, ed. H. Beuther , R. S. Klessen , C. P. Dullemond , & T. Henning , 859--882
2014
-
[16]
2012, The Astrophysical Journal, 759, L43
Cernicharo, J., Marcelino, N., Roueff, E., et al. 2012, The Astrophysical Journal, 759, L43
2012
-
[17]
M., & Herbst, E
Chang, Q., Cuppen, H. M., & Herbst, E. 2007, Astronomy & Astrophysics, 469, 973
2007
-
[18]
J., Fedoseev, G., Ioppolo, S., van Dishoeck, E
Chuang, K. J., Fedoseev, G., Ioppolo, S., van Dishoeck, E. F., & Linnartz, H. 2020, Monthly Notices of the Royal Astronomical Society: Letters, 455, 1702
2020
-
[19]
2015, Mon
Codella, C., Fontani, F., Ceccarelli, C., et al. 2015, Mon. Not. R. Astron. Soc. Lett., 449, L11
2015
-
[20]
H., Margulès, L., Vastel, C., et al
Coudert, L. H., Margulès, L., Vastel, C., et al. 2019, Astronomy & Astrophysics, 624, A70
2019
-
[21]
Dunning, T. H. 1989, The Journal of Chemical Physics, 90
1989
-
[22]
1930, Physical Review, 35, 1303, publisher: American Physical Society ISBN: 0031-899X
Eckart, C. 1930, Physical Review, 35, 1303, publisher: American Physical Society ISBN: 0031-899X
1930
-
[23]
2021, Astronomy & Astrophysics, 655, A9
Enrique-Romero, J., Ceccarelli, C., Rimola, A., et al. 2021, Astronomy & Astrophysics, 655, A9
2021
-
[24]
2022, The Astrophysical Journal Supplement Series, 259, 39
Enrique-Romero, J., Rimola, A., Ceccarelli, C., et al. 2022, The Astrophysical Journal Supplement Series, 259, 39
2022
-
[25]
2022, , 924, 110
Fedoseev , G., Qasim , D., Chuang , K.-J., et al. 2022, , 924, 110
2022
-
[26]
H., et al
Ferrer Asensio, J., Spezzano, S., Coudert, L. H., et al. 2023, Astronomy & Astrophysics, 670, A177
2023
-
[27]
2023, The Astrophysical Journal, 951, 150
Ferrero, S., Ceccarelli, C., Ugliengo, P., Sodupe, M., & Rimola, A. 2023, The Astrophysical Journal, 951, 150
2023
-
[28]
2022, Monthly Notices of the Royal Astronomical Society, 516, 2586
Ferrero, S., Grieco, F., Ibrahim Mohamed, A.-S., et al. 2022, Monthly Notices of the Royal Astronomical Society, 516, 2586
2022
-
[29]
W., Cuppen, H
Fuchs, G. W., Cuppen, H. M., Ioppolo, S., et al. 2009, Astronomy and Astrophysics, 505, 629
2009
-
[30]
& Neese, F
Garcia‐Ratés, M. & Neese, F. 2020, Journal of Computational Chemistry, 41, 922
2020
-
[31]
Garrod , R. T. 2013, Astrophys. J., 765, 60
2013
-
[32]
T., Jin, M., Matis, K
Garrod, R. T., Jin, M., Matis, K. A., et al. 2022, The Astrophysical Journal Supplement Series, 259, 1
2022
-
[33]
T., Wakelam, V., & Herbst, E
Garrod, R. T., Wakelam, V., & Herbst, E. 2007, Astronomy & Astrophysics, 467, 1103
2007
-
[34]
A., Schutte , W
Gerakines , P. A., Schutte , W. A., Greenberg , J. M., & van Dishoeck , E. F. 1995, , 296, 810
1995
-
[35]
Gillan, M. J. 1987, Journal of Physics C: Solid State Physics, 20, 3621, publisher: IOP Publishing
1987
-
[36]
2018, The Journal of Chemical Physics, 148, 011101
Guo, Y., Riplinger, C., Becker, U., et al. 2018, The Journal of Chemical Physics, 148, 011101
2018
-
[37]
& Van Dishoeck, E
Herbst, E. & Van Dishoeck, E. F. 2009, Annual Review of Astronomy and Astrophysics, 47, 427, publisher: Annual Reviews ISBN: 0066-4146
2009
-
[38]
2004, , 614, 1124
Hidaka , H., Watanabe , N., Shiraki , T., Nagaoka , A., & Kouchi , A. 2004, , 614, 1124
2004
-
[39]
2019, Astrophys
Holdship, J., Viti, S., Codella, C., et al. 2019, Astrophys. J., 880, 138
2019
-
[40]
Hudson , R. L. 2017, Spectrochimica Acta Part A: Molecular Spectroscopy, 187, 82
2017
-
[41]
2022, Physical Chemistry Chemical Physics, 24, 23245
Ibrahim, M., Guillemin, J.-C., Chaquin, P., Markovits, A., & Krim, L. 2022, Physical Chemistry Chemical Physics, 24, 23245
2022
-
[42]
2024, Physical Chemistry Chemical Physics, 26, 4200
Ibrahim, M., Guillemin, J.-C., Chaquin, P., Markovits, A., & Krim, L. 2024, Physical Chemistry Chemical Physics, 26, 4200
2024
-
[43]
2016, Astrophys
Imai, M., Sakai, N., Oya, Y., et al. 2016, Astrophys. J., 830, L37
2016
-
[44]
I., Caselli , P., et al
Jim \'e nez-Serra , I., Vasyunin , A. I., Caselli , P., et al. 2016, , 830, L6
2016
-
[45]
I., Spezzano, S., et al
Jim \' e nez-Serra, I., Vasyunin, A. I., Spezzano, S., et al. 2021, The Astrophysical Journal, 917, 44
2021
-
[46]
I., Caselli, P., et al
Jiménez-Serra, I., Vasyunin, A. I., Caselli, P., et al. 2016, The Astrophysical Journal, 830, L6, arXiv: 1609.05045 Publisher: American Astronomical Society
2016 arXiv
-
[47]
& Garrod, R
Jin, M. & Garrod, R. T. 2020, The Astrophysical Journal Supplement Series, 249, 26, arXiv: 2006.11127 Publisher: American Astronomical Society
2020 arXiv
-
[48]
K., Müller, H
Jørgensen, J. K., Müller, H. S. P., Calcutt, H., et al. 2018, Astronomy & Astrophysics, 620, A170
2018
-
[49]
2014, Wiley Interdisciplinary Reviews: Computational Molecular Science, 4, 158
K \"a stner, J. 2014, Wiley Interdisciplinary Reviews: Computational Molecular Science, 4, 158
2014
-
[50]
M., Keal, T
K \"a stner, J., Carr, J. M., Keal, T. W., et al. 2009, J. Phys. Chem. A, 113, 11856
2009
-
[51]
J., Hampel, C., & Werner, H.-J
Knowles, P. J., Hampel, C., & Werner, H.-J. 1993, The Journal of Chemical Physics, 99, 5219
1993
-
[52]
& Martin, J
Kozuch, S. & Martin, J. M. 2011, Physical Chemistry Chemical Physics, 13, 20104, publisher: The Royal Society of Chemistry
2011
-
[53]
2018, Astronomy and Astrophysics, 615, L2
Lamberts, T. 2018, Astronomy and Astrophysics, 615, L2
2018
-
[54]
C., et al
Lamberts, T., Fedoseev, G., Van Hemert, M. C., et al. 2022, The Astrophysical Journal, 928, 48
2022
-
[55]
& Kästner, J
Lamberts, T. & Kästner, J. 2017 a , The Astrophysical Journal, 846, 43, arXiv: 1708.05555 Publisher: IOP Publishing
2017 arXiv
-
[56]
& Kästner, J
Lamberts, T. & Kästner, J. 2017 b , Journal of Physical Chemistry A, 121, 9736, publisher: American Chemical Society
2017
-
[57]
N., Kolb, F
Lamberts, T., Markmeyer, M. N., Kolb, F. J., & K \"a stner, J. 2019, ACS Earth and Space Chemistry, 3, 958
2019
-
[58]
I., & Jones, B
Maity, S., Kaiser, R. I., & Jones, B. M. 2015, Physical Chemistry Chemical Physics, 17, 3081
2015
-
[59]
2022, Monthly Notices of the Royal Astronomical Society, 519, 1601
Megías, A., Jiménez-Serra, I., Martín-Pintado, J., et al. 2022, Monthly Notices of the Royal Astronomical Society, 519, 1601
2022
-
[60]
2017, ACS Earth and Space Chemistry, 1, 399, arXiv: 1708.05559 Publisher: American Chemical Society
Meisner, J., Lamberts, T., & Kästner, J. 2017, ACS Earth and Space Chemistry, 1, 399, arXiv: 1708.05559 Publisher: American Chemical Society
2017 arXiv
-
[61]
A., Keal, T
Metz, S., Kästner, J., Sokol, A. A., Keal, T. W., & Sherwood, P. 2014, Wiley Interdisciplinary Reviews: Computational Molecular Science, 4, 101
2014
-
[62]
M., Riffelt, A., Oliveira, R., Kästner, J., & Molpeceres, G
Miksch, A. M., Riffelt, A., Oliveira, R., Kästner, J., & Molpeceres, G. 2021, Monthly Notices of the Royal Astronomical Society, 505, 3157
2021
-
[63]
2024 a , Astronomy & Astrophysics, 688, A150
Molpeceres, G., Furuya, K., & Aikawa, Y. 2024 a , Astronomy & Astrophysics, 688, A150
2024
-
[64]
2022 a , Astronomy & Astrophysics, 663
Molpeceres, G., Jimenez-Serra, I., Oba, Y., et al. 2022 a , Astronomy & Astrophysics, 663
2022
-
[65]
& Kästner, J
Molpeceres, G. & Kästner, J. 2021, The Astrophysical Journal, 910, 55
2021
-
[66]
J., Peláez, R
Molpeceres, G., Kästner, J., Herrero, V. J., Peláez, R. J., & Maté, B. 2022 b , Astronomy & Astrophysics, 664, A169
2022
-
[67]
& Rivilla, V
Molpeceres, G. & Rivilla, V. M. 2022, Astronomy & Astrophysics, 665, A27
2022
-
[68]
M., Furuya, K., et al
Molpeceres, G., Rivilla, V. M., Furuya, K., et al. 2023, Monthly Notices of the Royal Astronomical Society, 521, 6061
2023
-
[69]
2024 b , The Journal of Physical Chemistry A, acs.jpca.3c08286
Molpeceres, G., Tsuge, M., Furuya, K., et al. 2024 b , The Journal of Physical Chemistry A, acs.jpca.3c08286
2024
-
[70]
K., Gorai, P., Sil, M., et al
Mondal, S. K., Gorai, P., Sil, M., et al. 2021, The Astrophysical Journal, 922, 194
2021
-
[71]
2007, The Journal of Physical Chemistry A, 111, 3016
Nagaoka, A., Watanabe, N., & Kouchi, A. 2007, The Journal of Physical Chemistry A, 111, 3016
2007
-
[72]
2020, Journal of Chemical Physics, 152, 224108
Neese, F., Wennmohs, F., Becker, U., & Riplinger, C. 2020, Journal of Chemical Physics, 152, 224108
2020
-
[73]
2019, Astronomy & Astrophysics, 628, A15
Nguyen, T., Fourré, I., Favre, C., et al. 2019, Astronomy & Astrophysics, 628, A15
2019
-
[74]
Nguyen , T., Oba , Y., Sameera , W. M. C., et al. 2023, , 944, 219
2023
-
[75]
Nguyen , T., Oba , Y., Sameera , W. M. C., Kouchi , A., & Watanabe , N. 2021 a , , 918, 73
2021
-
[76]
Nguyen , T., Oba , Y., Sameera , W. M. C., Kouchi , A., & Watanabe , N. 2021 b , , 922, 146
2021
-
[77]
2020, , 898, L52
Nguyen , T., Oba , Y., Shimonishi , T., Kouchi , A., & Watanabe , N. 2020, , 898, L52
2020
-
[78]
2014, FaDi, 168, 185
Oba, Y., Osaka, K., Watanabe, N., Chigai, T., & Kouchi, A. 2014, FaDi, 168, 185
2014
-
[79]
2018, Nature Astronomy, 2, 228
Oba, Y., Tomaru, T., Lamberts, T., Kouchi, A., & Watanabe, N. 2018, Nature Astronomy, 2, 228
2018
-
[80]
2014, Astronomy & Astrophysics, 564, A123
Occhiogrosso, A., Vasyunin, A., Herbst, E., et al. 2014, Astronomy & Astrophysics, 564, A123
2014
-
[81]
R., & Truhlar, D
Papajak, E., Zheng, J., Xu, X., Leverentz, H. R., & Truhlar, D. G. 2011, Journal of Chemical Theory and Computation, 7, 3027
2011
-
[82]
2023, , 525, 2654
Perrero , J., Ugliengo , P., Ceccarelli , C., & Rimola , A. 2023, , 525, 2654
2023
-
[83]
Purvis, G. D. & Bartlett, R. J. 1982, The Journal of Chemical Physics, 76, 1910
1982
-
[84]
J., et al
Qasim, D., Fedoseev, G., Chuang, K. J., et al. 2020, Nature Astronomy, 4, 781, arXiv: 2004.02506
2020 arXiv
-
[85]
2014, Astronomy and Astrophysics, 572
Rimola, A., Taquet, V., Ugliengo, P., Balucani, N., & Ceccarelli, C. 2014, Astronomy and Astrophysics, 572
2014
-
[86]
B., Goumans, T
Rommel, J. B., Goumans, T. P., & K\"astner, J. 2011, J. Chem. Theory Comp., 7, 690
2011
-
[87]
Santra, G., Sylvetsky, N., & Martin, J. M. L. 2019, The Journal of Physical Chemistry A, 123, 5129
2019
-
[88]
R., Reisenauer, H
Schreiner, P. R., Reisenauer, H. P., Ley, D., et al. 2011, Science, 332, 1300
2011
-
[89]
2021, Mon
Scibelli, S., Shirley, Y., Vasyunin, A., & Launhardt, R. 2021, Mon. Not. Royal Astron. Soc., 504, 5754
2021
-
[90]
2017, Molecular Astrophysics, 6, 59
Senevirathne, B., Andersson, S., Dulieu, F., & Nyman, G. 2017, Molecular Astrophysics, 6, 59
2017
-
[91]
N., Tennis, J., Gal, R
Shingledecker, C. N., Tennis, J., Gal, R. L., & Herbst, E. 2018, The Astrophysical Journal, 861, 20
2018
-
[92]
A., Lamberts, T., & Cuppen, H
Simons, M. A., Lamberts, T., & Cuppen, H. M. 2020, Astronomy and Astrophysics, 634, A52, arXiv: 2001.04895
2020 arXiv
-
[93]
& Kästner, J
Song, L. & Kästner, J. 2017, The Astrophysical Journal, 850, 118
2017
-
[94]
Truong, T. N. & Stefanovich, E. V. 1995, Chemical Physics Letters, 240, 253
1995
-
[95]
2020, Monthly Notices of the Royal Astronomical Society, 499, 5547
Vazart, F., Ceccarelli, C., Balucani, N., Bianchi, E., & Skouteris, D. 2020, Monthly Notices of the Royal Astronomical Society, 499, 5547
2020
-
[96]
J., Nomura, H., et al
Walsh, C., Millar, T. J., Nomura, H., et al. 2014, Astronomy & Astrophysics, 563, A33
2014
-
[97]
& Kouchi , A
Watanabe , N. & Kouchi , A. 2002, , 571, L173
2002
-
[98]
2006, P & SS, 54, 1107, simulations in Laboratory
Watanabe, N., Nagaoka, A., Hidaka, H., et al. 2006, P & SS, 54, 1107, simulations in Laboratory
2006
-
[99]
Woon, D. E. & Dunning, T. H. 1994, The Journal of Chemical Physics, 100, 2975, publisher: American Institute of Physics ISBN: 0021-9606
1994
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