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Prasanta Gorai

Publications and source records attributed to Prasanta Gorai.

At least 55 records · Page 3Linked to original sources

The Astrochemistry Low-energy Electron Cross-Section (ALeCS) database I. Semi-empirical electron-impact ionization cross-section calculations and ionization rates

(Abridged) Electron-molecule interaction is a fundamental process in radiation-driven chemistry in space, from the interstellar medium to comets. Therefore, knowledge of interaction cross-sections is key. While there has been a plethora of studies of total ionization cross-sections, data is often spread over many sources, or not public or readily available. We introduce the Astrochemistry Low-energy Electron Cross-Section (ALeCS) database, a public database for electron interaction cross-sections and ionization rates for molecules of astrochemical interest. In this work, we present the first data release comprising total ionization cross-sections and ionization rates for over 200 neutral molecules. We include optimized geometries and molecular orbital energies at various levels of theory, and for a subset of the molecules, the ionization potentials. We compute total ionization cross-sections using the binary-encounter Bethe model and screening-corrected additivity rule, and ionization rates and reaction network coefficients for molecular cloud environments for $>$200 neutral molecules ranging from diatomics to complex organics. We demonstrate that our binary-encounter Bethe cross-sections agree well with experimental data. We show that the ionization rates scale roughly linearly with the number of constituent atoms in the molecule. We introduce and describe the public ALeCS database. For the initial release, we include total ionization cross-sections for $>$200 neutral molecules and several cations and anions calculated with different levels of quantum chemistry theory, the chemical reaction rates for the ionization, and network files in the formats of the two most popular astrochemical networks, the KIDA and UMIST. The database will be continuously updated for more molecules and interactions.

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Astrochemical Diagnostics of the Isolated Massive Protostar G28.20-0.05

We study the astrochemical diagnostics of the isolated massive protostar G28.20-0.05. We analyze data from ALMA 1.3~mm observations with resolution of 0.2 arcsec ($\sim$1,000 au). We detect emission from a wealth of species, including oxygen-bearing (e.g., $\rm{H_2CO}$, $\rm{CH_3OH}$, $\rm{CH_3OCH_3}$), sulfur-bearing (SO$_2$, H$_2$S) and nitrogen-bearing (e.g., HNCO, NH$_2$CHO, C$_2$H$_3$CN, C$_2$H$_5$CN) molecules. We discuss their spatial distributions, physical conditions, correlation between different species and possible chemical origins. In the central region near the protostar, we identify three hot molecular cores (HMCs). HMC1 is part of a mm continuum ring-like structure, is closest in projection to the protostar, has the highest temperature of $\sim300\:$K, and shows the most line-rich spectra. HMC2 is on the other side of the ring, has a temperature of $\sim250\:$K, and is of intermediate chemical complexity. HMC3 is further away, $\sim3,000\:$au in projection, cooler ($\sim70\:$K) and is the least line-rich. The three HMCs have similar mass surface densities ($\sim10\:{\rm{g\:cm}}^{-2}$), number densities ($n_{\rm H}\sim10^9\:{\rm{cm}}^{-3}$) and masses of a few $M_\odot$. The total gas mass in the cores and in the region out to $3,000\:$au is $\sim 25\:M_\odot$, which is comparable to that of the central protostar. Based on spatial distributions of peak line intensities as a function of excitation energy, we infer that the HMCs are externally heated by the protostar. We estimate column densities and abundances of the detected species and discuss the implications for hot core astrochemistry.

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Chemical evolution of some selected complex organic molecules in low-mass star-forming regions

The destiny of complex organic molecules (COMs) in star-forming regions is interlinked with various evolutionary phases. Therefore, identifying these species in diversified environments of identical star-forming regions would help to comprehend their physical and chemical heritage. We identified multiple COMs utilizing the Large Program `Astrochemical Surveys At IRAM' (ASAI) data, dedicated to chemical surveys in Sun-like star-forming regions with the IRAM 30 m telescope. It was an unbiased survey in the millimetre regime, covering the prestellar core, protostar, outflow region, and protoplanetary disk phase. Here, we have reported some transitions of seven COMs, namely, methanol (CH3OH), acetaldehyde (CH3CHO), methyl formate (CH3OCHO), ethanol (C2H5OH), propynal (HCCCHO), dimethyl ether (CH3OCH3), and methyl cyanide (CH3CN) in some sources L1544, B1-b, IRAS4A, and SVS13A. We found a trend among these species from the derived abundances using the rotational diagram method and MCMC fit. We have found that the abundances of all of the COMs, except for HCCCHO, increase from the L1544 (prestellar core) and peaks at IRAS16293-2422 (class 0 phase). It is noticed that the abundance of these molecules correlate with the luminosity of the sources. The obtained trend is also visible from the previous interferometric observations and considering the beam dilution effect.

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Digging into the Interior of Hot Cores with ALMA (DIHCA). III: The Chemical Link between NH$_{2}$CHO, HNCO, and H$_{2}$CO

We have analyzed the NH$_{2}$CHO, HNCO, H$_{2}$CO, and CH$_{3}$CN ($^{13}$CH$_{3}$CN) molecular lines at an angular resolution of $\sim 0.3''$ obtained by the Atacama Large Millimeter/submillimeter Array (ALMA) Band 6 toward 30 high-mass star-forming regions. The NH$_{2}$CHO emission has been detected in 23 regions, while the other species have been detected toward 29 regions. A total of 44 hot molecular cores (HMCs) have been identified using the moment 0 maps of the CH$_{3}$CN line. The fractional abundances of the four species have been derived at each HMC. In order to investigate pure chemical relationships, we have conducted a partial correlation test to exclude the effect of temperature. Strong positive correlations between NH$_{2}$CHO and HNCO ($ρ=0.89$) and between NH$_{2}$CHO and H$_{2}$CO (0.84) have been found. These strong correlations indicate their direct chemical links; dual-cyclic hydrogen addition and abstraction reactions between HNCO and NH$_{2}$CHO and gas-phase formation of NH$_{2}$CHO from H$_{2}$CO. Chemical models including these reactions can reproduce the observed abundances in our target sources.

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Chemical modeling for predicting the abundances of certain aldimines and amines in hot cores

We consider six isomeric groups (CH3N, CH5N, C2H5N, C2H7N, C3H7N and C3H9N) to review the presence of amines and aldimines within the interstellar medium (ISM). Each of these groups contains at least one aldimine or amine. Methanimine (CH2NH) from CH3N and methylamine (CH3NH2) from CH5N isomeric group were detected a few decades ago. Recently, the presence of ethanimine (CH3CHNH) from C2H5N isomeric group has been discovered in the ISM. This prompted us to investigate the possibility of detecting any aldimine or amine from the very next three isomeric groups in this sequence: C2H7N, C3H7N and C3H9N. We employ high-level quantum chemical calculations to estimate accurate energies of all the species. According to enthalpies of formation, optimized energies, and expected intensity ratio, we found that ethylamine (precursor of glycine) from C2H7N isomeric group, (1Z)-1-propanimine from C3H7N isomeric group, and trimethylamine from C3H9N isomeric group are the most viable candidates for the future astronomical detection. Based on our quantum chemical calculations and from other approximations (from prevailing similar types of reactions), a complete set of reaction pathways to the synthesis of ethylamine and (1Z)-1-propanimine is prepared. Moreover, a large gas-grain chemical model is employed to study the presence of these species in the ISM. Our modeling results suggest that ethylamine and (1Z)-1-propanimine could efficiently be formed in hot-core regions and could be observed with present astronomical facilities. Radiative transfer modeling is also implemented to additionally aid their discovery in interstellar space.

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The SOFIA Massive (SOMA) Star Formation Survey. IV. Isolated Protostars

We present $\sim10-40\,μ$m SOFIA-FORCAST images of 11 isolated protostars as part of the SOFIA Massive (SOMA) Star Formation Survey, with this morphological classification based on 37 $μ$m imaging. We develop an automated method to define source aperture size using the gradient of its background-subtracted enclosed flux and apply this to build spectral energy distributions (SEDs). We fit the SEDs with radiative transfer models, developed within the framework of turbulent core accretion (TCA) theory, to estimate key protostellar properties. Here, we release the sedcreator python package that carries out these methods. The SEDs are generally well fitted by the TCA models, from which we infer initial core masses $M_c$ ranging from $20-430\:M_\odot$, clump mass surface densities $Σ_{\rm cl}\sim0.3-1.7\:{\rm{g\:cm}}^{-2}$ and current protostellar masses $m_*\sim3-50\:M_\odot$. From a uniform analysis of the 40 sources in the full SOMA survey to date, we find that massive protostars form across a wide range of clump mass surface density environments, placing constraints on theories that predict a minimum threshold $Σ_{\rm cl}$ for massive star formation. However, the upper end of the $m_*-Σ_{\rm cl}$ distribution follows trends predicted by models of internal protostellar feedback that find greater star formation efficiency in higher $Σ_{\rm cl}$ conditions. We also investigate protostellar far-IR variability by comparison with IRAS data, finding no significant variation over an $\sim$40 year baseline.

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Investigating the hot molecular core, G10.47+0.03: A pit of nitrogen-bearing complex organic molecules

Recent observations have shown that Nitrogen-bearing complex organic species are present in large quantities in star-forming regions. Thus, investigating the N-bearing species in a hot molecular core, such as G10.47+0.03, is crucial to understanding the molecular complexity in star-forming regions. They also allow us to investigate the chemical and physical processes that determine the many phases during the structural and chemical evolution of the source in star-forming regions. The aim of this study is to investigate the spatial distribution and the chemical evolution states of N-bearing complex organic molecules in the hot core G10.47+0.03. We used the ALMA archival data of the hot molecular core G10.47+0.03. The extracted spectra were analyzed assuming LTE. Furthermore, robust methods such as MCMC and rotational diagram methods are implemented for molecules for which multiple transitions were identified to constrain the temperature and column density. Finally, we used the Nautilus gas-grain code to simulate the nitrogen chemistry in the hot molecular core. We carried out both 0D and 1D simulations of the source and compared with observational results. We report various transitions of nitrogen-bearing species (NH2CN, HC3N, HC5N, C2H3CN, C2H5CN, and H2NCH2CN) together with some of their isotopologues and isomers. Besides this, we also report the identification of CH3CCH and one of its isotopologues. The emissions originating from vinyl cyanide, ethyl cyanide, cyanoacetylene, and cyanamide are compact, which could be explained by our astrochemical modeling. Our 0D model shows that the chemistry of certain N-bearing molecules can be very sensitive to initial local conditions such as density or dust temperature. In our 1D model, simulated higher abundances of species such as HCN, HC3N, and HC5N toward the inner shells of the source confirm the observational findings.

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Isolated Massive Star Formation in G28.20-0.05

We report high-resolution 1.3~mm continuum and molecular line observations of the massive protostar G28.20-0.05 with ALMA. The continuum image reveals a ring-like structure with 2,000~au radius, similar to morphology seen in archival 1.3~cm VLA observations. Based on its spectral index and associated H$30α$ emission, this structure mainly traces ionised gas. However, there is evidence for $\sim30$~M$_{\odot}$ of dusty gas near the main mm continuum peak on one side of the ring, as well as in adjacent regions within 3,000~au. A virial analysis on scales of $\sim$2,000~au from hot core line emission yields a dynamical mass of $\sim80\:M_\odot$. A strong velocity gradient in the H$30α$ emission is evidence for a rotating, ionized disk wind, which drives a larger-scale molecular outflow. An infrared SED analysis indicates a current protostellar mass of $m_*\sim40\:M_\odot$ forming from a core with initial mass $M_c\sim300\:M_\odot$ in a clump with mass surface density of $Σ_{\rm cl}\sim 0.8\:{\rm g\:cm}^{-2}$. Thus the SED and other properties of the system can be understood in the context of core accretion models. Structure-finding analysis on the larger-scale continuum image indicates G28.20-0.05 is forming in a relatively isolated environment, with no other concentrated sources, i.e., protostellar cores, above $\sim 1\:M_\odot$ found from $\sim$0.1 to 0.4~pc around the source. This implies that a massive star can form in relative isolation and the dearth of other protostellar companions within the $\sim1$~pc environs is a strong constraint on massive star formation theories that predict the presence of a surrounding protocluster.

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Astrochemical model to study the abundances of branched carbon-chain molecules in a hot molecular core with realistic binding energies

Straight-chain (normal-propyl cyanide, n - C3H7CN) and branched-chain (iso-propyl cyanide, i - C3H7CN) alkyl cyanides are recently identified in the massive star-forming regions (Sgr B2(N) and Orion). These branched-chain molecules indicate that the key amino acids (side-chain structures) may also be present in a similar region. The process by which this branching could propagate towards the higher-order (butyl cyanide, C4H9CN) is an active field of research. Since the grain catalysis process could have formed a major portion of these species, considering a realistic set of binding energies are indeed essential. We employ quantum chemical calculations to estimate the binding energy of these species considering water as a substrate because water is the principal constituent of this interstellar ice. We find significantly lower binding energy values for these species than were previously used. It is noticed that the use of realistic binding energy values can significantly change the abundance of these species. The branching is more favorable for the higher-order alkyl cyanides with the new binding energies. With the inclusion of our new binding energy values and one essential destruction reaction (i - C3H7CN + H -> CH3C(CH3)CN + H2, having an activation barrier of 947 K), abundances of t - C4H9CN dramatically increased.

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Identification of pre-biotic molecules containing Peptide-like bond in a hot molecular core, G10.47+0.03

After hydrogen, oxygen, and carbon, nitrogen is one of the most chemically active species in the interstellar medium (ISM). Nitrogen bearing molecules have great importance as they are actively involved in the formation of biomolecules. Therefore, it is essential to look for nitrogen-bearing species in various astrophysical sources, specifically around high-mass star-forming regions where the evolutionary history is comparatively poorly understood. In this paper, we report the observation of three potential pre-biotic molecules, namely, isocyanic acid (HNCO), formamide (NH2CHO), and methyl isocyanate (CH3NCO), which contain peptide-like bonds (-NH-C(=O)-) in a hot molecular core, G10.47+0.03 (hereafter, G10). Along with the identification of these three complex nitrogen-bearing species, we speculate their spatial distribution in the source and discuss their possible formation pathways under such conditions. The rotational diagram method under the LTE condition has been employed to estimate the excitation temperature and the column density of the observed species. Markov Chain Monte Carlo method was used to obtain the best suited physical parameters of G10 as well as line properties of some species. We also determined the hydrogen column density and the optical depth for different continuum observed in various frequency ranges. Finally, based on these observational results, we have constructed a chemical model to explain the observational findings. We found that HNCO, NH2CHO, and CH3NCO are chemically linked with each other.

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

An inverse P-Cygni profile of H13CO+ (1-0) in G31.41+0.31 was recently observed, which indicates the presence of an infalling gas envelope. Also, an outflow tracer, SiO, was observed. Here, exclusive radiative transfer modelings have been implemented to generate synthetic spectra of some key species (H13 CO+, HCN, SiO, NH3, CH3 CN, CH3OH, CH3SH, and CH3NCO) and extract the physical features to infer the excitation conditions of the surroundings where they observed. The gas envelope is assumed to be accreting in a spherically symmetric system towards the central hot core region. Our principal intention was to reproduce the observed line profiles toward G31.41+0.31 and extract various physical parameters. The LTE calculation with CASSIS and non-LTE analysis with the RATRAN radiative transfer codes are considered for the modeling purpose. The best-fitted line parameters are derived, which represents the prevailing physical condition of the gas envelope. Our results suggest that an infalling gas could explain the observed line profiles of all the species mentioned above except SiO. An additional outflow component is required to confer the SiO line profile. Additionally, an astrochemical model is implemented to explain the observed abundancests various species in this source.

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Is there any linkage between interstellar aldehyde and alcohol?

It is speculated that there might be some linkage between interstellar aldehydes and their corresponding alcohols. Here, an observational study and astrochemical modeling are coupled together to illustrate the connection between them. The ALMA Cycle 4 data of a hot molecular core, G10.47+0.03 is utilized for this study. Various aldehydes (acetaldehyde, propanal, and glycolaldehyde), alcohols (methanol and ethylene glycol), and a ketone (acetone) are identified in this source. The excitation temperatures and the column densities of these species were derived via the rotation diagram method assuming LTE conditions. An extensive investigation is carried out to understand the formation of these species. Six pairs of aldehyde-alcohol: i) methanal and methanol; ii) ethanal and ethanol; iii) propanal and 1-propanol; iv) propenal and allyl alcohol; v) propynal and propargyl alcohol; vi) glycolaldehyde and ethylene glycol; vii) along with one pair of ketone-alcohol (acetone and isopropanol) and viii) ketene-alcohol (ethenone and vinyl alcohol) are considered for this study. Two successive hydrogenation reactions in the ice phase are examined to form these alcohols from aldehydes, ketone, and ketene, respectively. Quantum chemical methods are extensively executed to review the ice phase formation route and the kinetics of these species. Based on the obtained kinetic data, astrochemical modeling is employed to derive the abundances of these aldehydes, alcohols, ketone, and ketene in this source. It is seen that our model could successfully explain the observed abundances of various species in this hot molecular core.

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Effect of binding energies on the encounter desorption

The abundance of interstellar ice constituents is usually expressed with respect to the water ice because, in denser regions, a significant portion of the interstellar grain surface would be covered by water ice. The binding energy (BE), or adsorption energy of the interstellar species regulates the chemical complexity of the interstellar grain mantle. Due to the high abundance of water ice, the BE of surface species with the water is usually provided and widely used in astrochemical modeling. However, the hydrogen molecules would cover some part of the grain mantle in the denser and colder part of the interstellar medium. Even at around ~ 10K, few atoms and simple molecules with lower adsorption energies can migrate through the surface. The BE of the surface species with H2 substrate would be very different from that of a water substrate. However, adequate information regarding these differences is lacking. Here, we employ the quantum chemical calculation to provide the BE of 95 interstellar species with H2 substrate. These are representative of the BEs of species to a H2 overlayer on a grain surface. On average, we notice that the BE with the H2 monomer substrate is almost ten times lower than the BE of these species reported earlier with the H2 O c-tetramer configuration. The encounter desorption of H and H2 was introduced (with ED (H, H2 ) =45 K and ED (H2 , H2 ) =23 K) to have a realistic estimation of the abundances of the surface species in the colder and denser region. Our quantum chemical calculations yield higher adsorption energy of H2 than that of H (ED (H, H2 ) = 23 - 25 K and ED (H2, H2 ) =67 - 79 K). We further implement an astrochemical model to study the effect of encounter desorption with the resent realistic estimation. The encounter desorption of the N atom (calculations yield ED (N, H2 ) =83 K) is introduced to study the differences with its inclusion.

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Chemical complexity of phosphorous bearing species in various regions of the Interstellar medium

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 diffuse clouds, << 1 in PDRs, and > 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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Identification of Methyl Isocyanate and Other Complex Organic Molecules in a Hot Molecular Core, G31.41+0.31

G31.41+0.31 is a well known chemically rich hot molecular core (HMC). Using Band 3 observations of Atacama Large Millimeter Array (ALMA), we have analyzed the chemical and physical properties of the source. We have identified methyl isocyanate (CH3NCO), a precursor of prebiotic molecules, towards the source. In addition to this, we have reported complex organic molecules (COMs) like methanol (CH3OH), methanethiol (CH3SH), and methyl formate (CH3OCHO). Additionally, we have used transitions from molecules like HCN, HCO+, SiO to trace the presence of infall and outflow signatures around the star-forming region. For the COMs, we have estimated the column densities and kinetic temperatures, assuming molecular excitation under local thermodynamic equilibrium (LTE) conditions. From the estimated kinetic temperatures of certain COMs, we found that multiple temperature components may be present in the HMC environment. Comparing the obtained molecular column densities between the existing observational results toward other HMCs, it seems that the COMs are favourably produced in the hot-core environment ($\sim 100$ K or higher). Though the spectral emissions towards G31.41+0.31 are not fully resolved, we find that CH$_3$NCO and other COMs are possibly formed on the grain/ice phase and populate the gas environment similar to other hot cores like Sgr B2, Orion KL, and G10.47+0.03, etc.

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Exploring the Possibility of Identifying Hydride and Hydroxyl Cations of Noble Gas Species in the Crab Nebula Filament

The first identification of the argonium ion (ArH+) towards the Crab Nebula supernova remnant was proclaimed by the Herschel in the sub-millimeter and far-infrared domain. Very recently the discovery of the hydro-helium cation (HeH+) in the planetary nebula (NGC 7027) has been reported by using the SOFIA. The elemental abundance of neon is much higher than that of the argon. However, the presence of neonium ions (NeH+) is yet to be confirmed in space. Though the hydroxyl radicals (OH) are very abundant either in neutral or in the cationic form, hydroxyl cations of such noble gases (i.e., ArOH+, NeOH+, and HeOH+) are yet to be identified in space. Here, we employ a spectral synthesis code to examine the chemical evolution of the hydride and hydroxyl cations of the various isotopes of Ar, Ne, and He in the Crab Nebula filament and calculate their line emissivity and intrinsic line surface brightness. We successfully explain the observed surface brightness of two transitions of ArH+ (617 and 1234 GHz), one transition of OH+ (971 GHz), and one transition of H2 (2.12 micrometer). We also explain the observed surface brightness ratios between various molecular and atomic transitions. We find that our model reproduces the overall observed features when a hydrogen number density of ~10^4-10^6 cm^-3 and a cosmic-ray ionization rate per H2 of ~10^-11-10^-10 s^-1 are chosen. We discuss the possibility of detecting some hydride and hydroxyl cations in the Crab and diffuse cloud environment. Some transitions of these molecules are highlighted for future astronomical detection.

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Constraints of the formation and abundances of methyl carbamate, a glycine isomer, in hot corinos

Methyl carbamate CH$_3$OC(O)NH$_2$ is an isomer of glycine. Quantum chemical analyses show that methyl carbamate is more stable isomer than glycine. Because of this, there could be a higher chance for methyl carbamte to exist in the interstellar medium as compared to glycine. Despite immense searches, till now glycine has not been detected in the ISM, therefore it is worthwhile to search its isomer methyl carbamate. In this paper, we present the constraints of methyl carbamate formation under the interstellar conditions. Large complex organic molecules are favorably produced in hot-corino environments of low mass protostars. We for the first time carried out astrochemical modeling focusing on the formation of methyl carbamate in physical conditions similar to hot-corino objects. Consequently, we examined ALMA archival data for existing spectral line observations toward hot corinos NGC1333 IRAS 4A2 and IRAS 16293B. Within the common spectral range towards these sources, we found three features are possibly related to the spectral transitions of methyl carbamate and consequently estimate the upper limit of column densities. Results of chemical modeling are consistent with the observational upper limit of estimated column density/abundance toward the sources. This may hint the validation of the proposed formation mechanism. Future observations using telescope like ngVLA may confirm the presence of MC toward the hot corinos.

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A Systematic Study on the Absorption Features of Interstellar Ices in Presence of Impurities

Spectroscopic studies play a key role in the identification and analysis of interstellar ices and their structure. Some molecules have been identified within the interstellar ices either as pure, mixed, or even as layered structures. Absorption band features of water ice can significantly change with the presence of different types of impurities (CO, CO2, CH3OH, H2CO, etc.). In this work, we carried out a theoretical investigation to understand the behavior of water band frequency, and strength in the presence of impurities. The computational study has been supported and complemented by some infrared spectroscopy experiments aimed at verifying the effect of HCOOH, NH3 , and CH3 OH on the band profiles of pure H2O ice. Specifically, we explored the effect on the band strength of libration, bending, bulk stretching, and free-OH stretching modes. Computed band strength profiles have been compared with our new and existing experimental results, thus pointing out that vibrational modes of H2O and their intensities can change considerably in the presence of impurities at different concentrations. In most cases, the bulk stretching mode is the most affected vibration, while the bending is the least affected mode. HCOOH was found to have a strong influence on the libration, bending, and bulk stretching band profiles. In the case of NH3, the free-OH stretching band disappears when the impurity concentration becomes 50%. This work will ultimately aid a correct interpretation of future detailed spaceborne observations of interstellar ices by means of the upcoming JWST mission.

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