New routes for PN destruction and formation in the interstellar medium via neutral-neutral gas-phase reactions and an extended database for reactions involving phosphorus

IF 5.4 2区 物理与天体物理 Q1 ASTRONOMY & ASTROPHYSICS
Mateus X. Silva, Edgar Mendoza, Fábio S. L. Ferreira, Alexandre C. R. Gomes, Miguel Carvajal, Jing Li, António J. C. Varandas, Breno R. L. Galvão
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引用次数: 0

Abstract

Context. Phosphorus plays an essential role in the chemistry of living organisms, being present in several fundamental biomolecules. The investigation of chemical reactions taking place in different astronomical environments involving phosphorus-containing molecules is essential for understanding how these species are produced and destroyed. Ultimately, it can help unravel the pathways that lead to important prebiotic molecules.Aims. Phosphorus monoxide (PO) and phosphorus nitride (PN) are key reservoirs of phosphorus in the Interstellar Medium (ISM). Understanding their reaction mechanisms and accurately predicting rate coefficients are crucial for modelling phosphorus chemistry in space. This work presents a computational study of the CPN system to identify viable reaction pathways involving atom-diatom collisions and to explore a potential destruction route for PN in the ISM. We also evaluate the role of several neutral-neutral reactions involving PO and PN in chemical models simulating interstellar environments.Methods. In this work we explore the potential energy landscape of the C(3P) + PN(1Σ+), N(4S) + CP(2Σ+) and P(4S) + CN(2Σ+) reactions by performing high-accuracy ab initio calculations and provide their rate coefficients over a wide range of temperatures. The temperature-dependent rate coefficients were fitted to the modified Arrhenius equation: k(T) = α(T/300)βexp(−γ/T). An updated chemical network for P-bearing species was used to model the time-dependent abundances and reaction contributions of P, PO, PN, and PH (phosphinidene) during the chemical evolution of diffuse and translucent clouds and dense clouds.Results. The only neutral-neutral reaction capable of destroying PN without an activation energy seems to be the PN + C one. We have also shown that reactions between CP and N can yield CN and PN barrierlessly. Chemical models indicate that PO is a crucial species driving the gas-phase formation of PN. Typically, PO/PN ratios exceed 1, though their chemistry is influenced by photon- and cosmic-ray-induced processes. Over time in simulated dense clouds, neutral-neutral reactions such as PO + N, PH + N, P + OH, and PH+O play a significant role in determining the relative abundances of PO and PN.
通过中性-中性气相反应在星际介质中破坏和形成PN的新途径和涉及磷的反应的扩展数据库
上下文。磷在生物体的化学中起着至关重要的作用,存在于几种基本的生物分子中。研究在不同的天文环境中发生的涉及含磷分子的化学反应,对于理解这些物质是如何产生和毁灭的至关重要。最终,它可以帮助解开通往重要的益生元分子的途径。一氧化磷(PO)和氮化磷(PN)是星际介质(ISM)中磷的主要储集层。了解它们的反应机理和准确预测速率系数对于模拟空间磷化学至关重要。这项工作提出了CPN系统的计算研究,以确定涉及原子-硅藻碰撞的可行反应途径,并探索ISM中PN的潜在破坏途径。我们还评估了几种涉及PO和PN的中性反应在模拟星际环境的化学模型中的作用。在这项工作中,我们探索了C(3P) + PN(1Σ+), N(4S) + CP(2Σ+)和P(4S) + CN(2Σ+)反应的势能格局,通过进行高精度从头计算,并提供了它们在宽温度范围内的速率系数。温度相关速率系数拟合为修正的Arrhenius方程:k(T) = α(T/300)βexp(−γ/T)。利用一个更新的含磷物种化学网络,模拟了弥漫云、半透明云和致密云化学演化过程中P、PO、PN和PH(磷酰二烯)的随时间丰度和反应贡献。唯一能够在没有活化能的情况下破坏PN的中性-中性反应似乎是PN + C反应。我们还证明了CP和N之间的反应可以无障碍地生成CN和PN。化学模型表明,PO是驱动PN气相形成的关键物质。通常,PO/PN比超过1,尽管它们的化学性质受到光子和宇宙射线诱导过程的影响。随着时间的推移,在模拟稠密云中,PO + N、PH+ N、P + OH和PH+O等中性反应对PO和PN的相对丰度起着重要作用。
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来源期刊
Astronomy & Astrophysics
Astronomy & Astrophysics 地学天文-天文与天体物理
CiteScore
10.20
自引率
27.70%
发文量
2105
审稿时长
1-2 weeks
期刊介绍: Astronomy & Astrophysics is an international Journal that publishes papers on all aspects of astronomy and astrophysics (theoretical, observational, and instrumental) independently of the techniques used to obtain the results.
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