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Open AccessJournal ArticleDOI

Chemical Complexity of Phosphorous-bearing Species in Various Regions of the Interstellar Medium

TLDR
In this article, the authors carried out extensive chemical models to follow the fate of P-bearing species in diffuse clouds, photon-dominated or photodissociation regions (PDRs), and hot cores/corinos.
Abstract
Phosphorus related species are not known to be as omnipresent in space as hydrogen, carbon, nitrogen, oxygen, and sulfur-bearing species. Astronomers spotted very few P-bearing molecules in the interstellar medium and circumstellar envelopes. Limited discovery of the P-bearing species imposes severe constraints in modeling the P-chemistry. In this paper, we carry out extensive chemical models to follow the fate of P-bearing species in diffuse clouds, photon-dominated or photodissociation regions (PDRs), and hot cores/corinos. We notice a curious correlation between the abundances of PO and PN and atomic nitrogen. Since N atoms are comparatively abundant in diffuse clouds and PDRs than in the hot core/corino region, PO/PN reflects 1 in the late warm-up evolutionary phase of the hot core/corino regions. During the end of the post-warm-up phase, we obtain PO/PN > 1 for hot core and < 1 for its low mass analog. We employ a radiative transfer model to investigate the transitions of some of the P-bearing species in diffuse cloud and hot core regions and estimate the line profiles. Our study estimates the required integration time to observe these transitions with ground-based and space-based telescopes. We also carry out quantum chemical computation of the infrared features of PH3 along with various impurities. We notice that SO2 overlaps with the PH3 bending-scissoring modes around ~ (1000 - 1100) cm-1. We also find that the presence of CO2 can strongly influence the intensity of the stretching modes around ~ 2400 cm-1 of PH3 .

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Quantifying the Chemical Desorption of H<sub>2</sub>S and PH<sub>3</sub> from Amorphous Water-ice Surfaces

TL;DR: In this paper , the authors constrain the desorption probability of H 2 S and PH 3 per reaction event on porous amorphous solid water (ASW) by numerically simulating previous laboratory experiments.
Journal ArticleDOI

Is There Any Linkage between Interstellar Aldehyde and Alcohol

TL;DR: In this article, an observational study and astrochemical modeling are coupled together to illustrate the connection between aldehydes and their corresponding alcohols in the ALMA Cycle 4 data of a hot molecular core, G10.47+0.03.
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Astrochemical model to study the abundances of branched carbon-chain molecules in a hot molecular core with realistic binding energies

TL;DR: In this article , the binding energy of straight-chain and branched-chain alkyl cyanides was estimated using quantum chemical calculations, considering water as a substrate and water is the principal constituent of the interstellar ice.
Journal ArticleDOI

Radiative transfer modeling of the observed line profiles in G31.41+0.31

TL;DR: In this paper , exclusive radiative transfer modelings have been implemented to generate synthetic spectra of some key species (H13 CO+, HCN, SiO, NH3, CH3 CN, CH 3 O, CH O, NH 3 NH 3 O and CH 3 NCO) and extract the physical features to infer the excitation conditions of the surroundings where they observed, which suggest that an infalling gas could explain the observed line profiles of all the species mentioned above except SiO.
Journal ArticleDOI

Experimental study of the removal of excited state phosphorus atoms by H2O and H2: implications for the formation of PO in stellar winds

TL;DR: In this article , a comprehensive phosphorus chemistry network is developed using a combination of electronic structure theory calculations and a Master Equation treatment of reactions taking place over complex potential energy surfaces, and the resulting model shows that collisional excitation of ground-state P(4S) to P(2D), followed by reaction with H2O, is a significant pathway for producing PO (in addition to the reaction between P4S and OH).
References
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Journal ArticleDOI

Density‐functional thermochemistry. III. The role of exact exchange

TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
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Quantum mechanical continuum solvation models.

TL;DR: This paper presents a meta-modelling procedure called "Continuum Methods within MD and MC Simulations 3072", which automates the very labor-intensive and therefore time-heavy and expensive process of integrating discrete and continuous components into a discrete-time model.
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A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

TL;DR: In this paper, a new integral equation formulation of the polarizable continuum model (PCM) is presented, which allows one to treat in a single approach dielectrics of different nature: standard isotropic liquids, intrinsically anisotropic medialike liquid crystals and solid matrices, or ionic solutions.
Journal ArticleDOI

Solar System Abundances and Condensation Temperatures of the Elements

TL;DR: In this article, solar photospheric and meteoritic CI chondrite abundance determinations for all elements are summarized and the best currently available photosphere abundances are selected, including the meteoritic and solar abundances of a few elements (e.g., noble gases, beryllium, boron, phosphorous, sulfur).
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