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arxiv: 2512.12270 · v2 · submitted 2025-12-13 · 🌌 astro-ph.EP · astro-ph.IM

A Comprehensive Sulfur Chemistry Network Including Excited S(1D) and SO(1{Delta}) for the XODIAC Photochemical Model: Accounting for Missing Sulfur Processes in Venus and Exo-Venus Analogs

Priyankush Ghosh , Namrata Rani , Jeehyun Yang , Karen Willacy , P. B. Rimmer , Liton Majumdar This is my paper

Pith reviewed 2026-05-16 23:03 UTC · model grok-4.3

classification 🌌 astro-ph.EP astro-ph.IM
keywords sulfur chemistryVenusphotochemical modelexcited statesS3S4exo-Venus
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The pith

A 1 ppm near-surface atomic sulfur source boosts S3 and S4 in Venus photochemical models

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The paper calculates rate coefficients for reactions of ground and excited sulfur species with CO2 under Venus conditions using master-equation methods. These are added to the XODIAC model along with NASA polynomials for S and SO states. The new reactions cause only minor changes above 60 km, but a 1 ppm near-surface S source raises S3 and S4 abundances by 1-2 orders of magnitude to better match observations. For exo-Venus analogs the changes are modest unless strong irradiation and the surface source are present. This addresses gaps in sulfur chemistry that affect cloud formation and composition on Venus-like planets.

Core claim

By deriving temperature-dependent rate coefficients for S(3P), S(1D), SO(3Sigma), and SO(1Delta) reactions with CO2 and incorporating them into the XODIAC photochemical model, the work shows that excited-state pathways have limited impact at altitude due to competing reactions, while an unresolved 1 ppm near-surface atomic sulfur source is required to enhance S3 and S4 levels sufficiently to align with Venus observations.

What carries the argument

Master-equation rate coefficients derived from potential energy surfaces for excited and ground state sulfur reactions with CO2, implemented in the one-dimensional XODIAC photochemical model.

If this is right

  • Minor effects from new reactions above 60 km on Venus due to competing pathways.
  • 1-2 order of magnitude increase in S3 and S4 with 1 ppm near-surface S source.
  • Improved agreement with observed sulfur species abundances.
  • Pronounced changes in sulfur species for strongly irradiated exo-Venus atmospheres with high-altitude isotherm and near-surface source.
  • Significant enhancements in S(1D) and SO(1Delta) under those conditions.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • Unresolved surface or deep-atmosphere processes are likely driving the missing sulfur in Venus models.
  • The provided NASA polynomials allow consistent inclusion of excited states in other photochemical codes.
  • Similar near-surface sources may be necessary for accurate modeling of other sulfur-rich planetary atmospheres.
  • Future in-situ measurements of near-surface atomic sulfur on Venus could test the source assumption.

Load-bearing premise

The 1 ppm near-surface atomic sulfur source serves as a valid proxy for unresolved deep-atmosphere or surface processes.

What would settle it

Measurements showing atomic sulfur levels significantly different from 1 ppm near the Venus surface, or observations of S3 and S4 that do not increase as predicted when such a source is included.

Figures

Figures reproduced from arXiv: 2512.12270 by Jeehyun Yang, Karen Willacy, Liton Majumdar, Namrata Rani, P. B. Rimmer, Priyankush Ghosh.

Figure 1
Figure 1. Figure 1: Reaction pathways for the S + CO2 system. The relative potential energy profile (in kJ mol−1 ) was computed at the CCSD(T)/aug-cc-pVTZ level of theory. Path 1 corre￾sponds to the ground-state triplet surface, while Paths 2(a) and 2(b) correspond to the excited-state singlet surface. Key stationary points are labeled with their relative energies in parentheses. Optimized geometries at the M06-2X/aug-cc￾pVTZ… view at source ↗
Figure 2
Figure 2. Figure 2: Calculated temperature dependence of the rate coefficients over 150 K-2000 K. denotes the forward re￾action, while depicts the corresponding backward reac￾tion [PITH_FULL_IMAGE:figures/full_fig_p007_2.png] view at source ↗
Figure 3
Figure 3. Figure 3: Comparison of Gibbs free energy (kcal/mol) as a function of temperature using NASA polynomial coefficients. Solid lines represent values from the Burcat thermochemical database (ground state), while dotted lines show ground￾state values computed with Gaussian and Arkane, as listed in [PITH_FULL_IMAGE:figures/full_fig_p007_3.png] view at source ↗
Figure 4
Figure 4. Figure 4: Predicted volume mixing ratios of Sn (n = 1–8), SO, SO2, H2S, H2SO4, OCS, and CO (including both gaseous and condensed S2 and H2SO4) as a function of altitude (km) in the Venusian atmosphere, using the ARGO-STAND2020 network (solid black, similar to the cloud-chemistry model of Rimmer et al. (2021)) and the XODIAC-2025.v1 network (dashed orange). Data from various Venus missions, listed in [PITH_FULL_IMAG… view at source ↗
Figure 5
Figure 5. Figure 5: Predicted volume mixing ratios of Sn (n = 1–8), SO, SO2, H2S, H2SO4, OCS, and CO (including both gaseous and condensed S2 and H2SO4) as a function of altitude (km) in the Venusian atmosphere, using the XODIAC-2025.v1 network (solid black; M0), the XODIAC-2025.v1 network with a 1 ppm surface mixing ratio of atomic sulfur (dashed green; M1), the XODIAC-2025.v2 network (dashed-dotted orange; M2), and the XODI… view at source ↗
Figure 6
Figure 6. Figure 6: Predicted volume mixing ratios of Sn (n = 1–8), SO, SO2, H2S, H2SO4 (gas + condensed), OCS, and CO as a function of altitude (km) in the exo-Venus atmosphere, using three models: M3 (blue; exo-Venus atmospheric profile from Krasnopolsky (2007) with a 505.6 K isotherm), M4 (orange; 1000× solar flux at the top of the atmosphere), and M5 (green; combination of M3 and M4). Solid lines represent results from th… view at source ↗
Figure 7
Figure 7. Figure 7: Rates of the major reactions with altitude in the Venus atmosphere for SO, SO2, and H2S. Solid and dashed lines correspond to results from the base XODIAC-2025.v1 network and the newly developed XODIAC-2025.v2 network, respectively. Reactions whose labels appear in dotted style are not included in the XODIAC-2025.v1 network. Negative rate values indicate that the reaction acts as a sink for the species, wh… view at source ↗
Figure 8
Figure 8. Figure 8: Rates of the major reactions with altitude in the Venus atmosphere for S2, S3 and S4. Solid and dashed lines correspond to results from base XODIAC-2025.v1 network (M0) and XODIAC-2025.v1 with 1 ppm atomic S (M1), respectively. Reactions whose labels appear in dotted style are not included in the M0. Negative rate values indicate that the reaction acts as a sink for the species, whereas positive values ind… view at source ↗
Figure 9
Figure 9. Figure 9: Rates of the major reactions with altitude in the Venus atmosphere for S2, S3 and S4. Solid and dashed lines correspond to results from the newly developed XODIAC-2025.v2 network (M2) and XODIAC-2025.v2 with 1 ppm atomic S (M3), respectively. Reactions whose labels appear in dotted style are not included in M3. Negative rate values indicate that the reaction acts as a sink for the species, whereas positive… view at source ↗
Figure 10
Figure 10. Figure 10: Rates of the major reactions as a function of altitude in the exo-Venus atmosphere (Model M4) for S, SO, and SO2. Solid and dashed lines correspond to results from the base XODIAC-2025.v1 network and the newly developed XODIAC-2025.v2 network, respectively. Reactions whose labels appear in dotted style are not included in the XODIAC-2025.v1 network. Negative rate values indicate that the reaction acts as … view at source ↗
Figure 11
Figure 11. Figure 11: Same as [PITH_FULL_IMAGE:figures/full_fig_p020_11.png] view at source ↗
Figure 12
Figure 12. Figure 12: Same as [PITH_FULL_IMAGE:figures/full_fig_p021_12.png] view at source ↗
Figure 13
Figure 13. Figure 13: Same as [PITH_FULL_IMAGE:figures/full_fig_p022_13.png] view at source ↗
read the original abstract

Sulfur chemistry plays a central role in controlling the atmospheric structure, cloud formation, and composition of Venus and Venus-like exoplanets. However, key reactions involving ground- and excited-state sulfur species remain poorly constrained, and existing photochemical models often rely on incomplete or uncertain kinetic data under high-temperature, CO2-rich conditions. In this work, we compute kinetic parameters for reactions of ground-state S(3P) and excited-state S(1D) with CO2 under Venus-like conditions, forming SO(3Sigma), SO(1Delta), and CO. We characterize the underlying potential energy surfaces, identify intermediate complexes, and derive temperature-dependent rate coefficients using a master-equation framework based on the chemically significant eigenvalue method. We also provide NASA 7-term polynomial coefficients for S and SO in both ground and excited states to enable consistent incorporation into photochemical models. Incorporating these reactions into the one-dimensional photochemical model XODIAC for Venus produces only minor effects above 60 km due to competing pathways. While the model reproduces most observed sulfur species, discrepancies remain for S3 and S4. Introducing a 1 ppm near-surface atomic sulfur source, representing unresolved deep-atmosphere or surface processes, enhances S3 and S4 abundances by 1-2 orders of magnitude and improves agreement with observations. For exo-Venus analogs, the updated chemistry produces modest changes under isothermal conditions. In contrast, in strongly irradiated atmospheres with a high-altitude isotherm and a near-surface sulfur source, it leads to pronounced changes in most sulfur-bearing species, along with significant enhancements in S(1D) and SO(1Delta). These results highlight missing sulfur pathways, including excited states and deep sources, and potential implications for shaping Venus and exo-Venus atmospheres.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

1 major / 1 minor

Summary. The paper computes potential energy surfaces and master-equation rate coefficients for S(³P) + CO₂ and S(¹D) + CO₂ reactions under Venus-like conditions, yielding temperature-dependent rates and NASA 7-term polynomials for S and SO in ground and excited states. Incorporation into the XODIAC 1D photochemical model shows only minor changes to sulfur species above 60 km due to competing pathways. The model reproduces most observed sulfur abundances but underpredicts S₃ and S₄; adding a 1 ppm near-surface atomic S source (as a proxy for unresolved deep-atmosphere or surface processes) increases S₃ and S₄ by 1–2 orders of magnitude and improves observational agreement. For exo-Venus analogs, effects are modest under isothermal conditions but more pronounced with high-altitude isotherms and the near-surface source.

Significance. If the computed rates prove accurate, the work supplies useful kinetic data and thermodynamic polynomials for sulfur chemistry in CO₂-dominated atmospheres, aiding future modeling of Venus and exo-Venus planets. The finding that excited-state channels have limited impact above 60 km clarifies the role of these pathways, while the explicit demonstration that an additional near-surface S source is needed to match S₃/S₄ observations highlights missing deep-atmosphere processes. The transparent presentation of the source as a free parameter allows readers to assess its influence directly.

major comments (1)
  1. [Abstract and model results] Abstract and §4 (model results): the reported improvement in S₃ and S₄ agreement with observations is achieved only after introducing the 1 ppm near-surface atomic sulfur source; the new rate coefficients alone produce only minor effects above 60 km, so the central claim that the updated chemistry resolves the S₃/S₄ discrepancy rests on this unconstrained free parameter rather than on the first-principles kinetics.
minor comments (1)
  1. [Figures and captions] Notation for electronic states (S(1D), SO(1Δ)) is used inconsistently with standard spectroscopic formatting in some figure captions; ensure uniform use of superscripts throughout.

Simulated Author's Rebuttal

1 responses · 0 unresolved

We thank the referee for their careful and constructive review. We address the single major comment below, clarifying the manuscript's claims regarding the new rate coefficients and the near-surface source.

read point-by-point responses

  1. Referee: [Abstract and model results] Abstract and §4 (model results): the reported improvement in S₃ and S₄ agreement with observations is achieved only after introducing the 1 ppm near-surface atomic sulfur source; the new rate coefficients alone produce only minor effects above 60 km, so the central claim that the updated chemistry resolves the S₃/S₄ discrepancy rests on this unconstrained free parameter rather than on the first-principles kinetics.

    Authors: We agree that the new rate coefficients produce only minor effects above 60 km, as the abstract and §4 already state explicitly. However, the manuscript does not claim that the first-principles kinetics alone resolve the S₃/S₄ discrepancy. The text notes that discrepancies for S₃ and S₄ remain after incorporating the new rates, then introduces the 1 ppm near-surface atomic S source (as a free parameter proxy for unresolved deep-atmosphere or surface processes) to increase abundances by 1–2 orders of magnitude and improve agreement. This presentation is intentional to highlight missing sulfur pathways. The central claim concerns the limited impact of excited-state channels and the necessity of additional deep sources, not resolution by the kinetics update. We will revise the abstract and §4 to add one clarifying sentence reinforcing this distinction and avoid potential misreading. revision: yes

Circularity Check

1 steps flagged

The reported 1-2 order enhancement in S3/S4 abundances is produced by introducing a 1 ppm near-surface atomic S source parameter chosen to match observations, rather than emerging from the computed rate coefficients.

specific steps
  1. fitted input called prediction [Abstract]
    "Introducing a 1 ppm near-surface atomic sulfur source, representing unresolved deep-atmosphere or surface processes, enhances S3 and S4 abundances by 1-2 orders of magnitude and improves agreement with observations."

    The 1 ppm magnitude is an adjustable input selected to produce the stated enhancement and observational agreement; once inserted, the reported improvement in S3/S4 follows directly from the choice of that value rather than from an independent prediction of the new kinetics.

full rationale

The rate coefficients for S(3P)/S(1D) + CO2 are obtained from independent PES calculations and master-equation methods, which do not reduce to model outputs. However, the paper explicitly introduces the 1 ppm source as a free parameter representing unresolved processes and states that it enhances S3/S4 and improves agreement. This step matches the fitted-input-called-prediction pattern: the value is selected to produce the reported improvement, so the enhancement is forced by construction once the parameter is set. No other circular steps (self-definition, self-citation load-bearing, or ansatz smuggling) are present in the derivation chain.

Axiom & Free-Parameter Ledger

1 free parameters · 1 axioms · 0 invented entities

The central claim rests on the accuracy of quantum-derived rates under Venus conditions and the physical plausibility of the added 1 ppm atomic sulfur source as a stand-in for missing deep processes.

free parameters (1)
  • near-surface atomic sulfur source = 1 ppm
    A constant 1 ppm source is introduced to raise S3 and S4 abundances by 1-2 orders of magnitude to match observations.
axioms (1)
  • domain assumption The chemically significant eigenvalue master-equation method on the computed potential energy surfaces yields reliable temperature-dependent rate coefficients for Venus-like conditions.
    Invoked to derive the new kinetic parameters from the PES calculations.

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