arXiv subjects

Liton Majumdar

Publications and source records attributed to Liton Majumdar.

69 records · Page 4Linked to original sources

arXiv2017

Methyl isocyanate CH3NCO: An important missing organic in current astrochemical networks

Methyl isocyanate (CH3NCO) is one of the important complex organic molecules detected on the comet 67P/Churyumov-Gerasimenko by Rosetta's Philae lander. It was also detected in hot cores around high-mass protostars along with a recent detection in the solar-type protostar IRAS 16293-2422. We propose here a gas-grain chemical model to form CH3NCO after reviewing various formation pathways with quantum chemical computations. We have used NAUTILUS 3-phase gas-grain chemical model to compare observed abundances in the IRAS 16293-2422. Our chemical model clearly indicates the ice phase origin of CH3NCO.

astro-ph.GA↗

arXiv2017

The Possibility of Forming Propargyl Alcohol in the Interstellar Medium

Propargyl alcohol (HC2CH2OH, PA) has yet to be observed in the interstellar medium (ISM) although one of its stable isomers, propenal (CH2CHCHO), has already been detected in Sagittarius B2(N) with the 100-meter Green Bank Telescope in the frequency range $18-26$ GHz. In this paper, we investigate the formation of propargyl alcohol along with one of its deuterated isotopomers, HC2CH2OD(OD-PA), in a dense molecular cloud. Various pathways for the formation of PA in the gas and on ice mantles surrounding dust particles are discussed. We use a large gas-grain chemical network to study the chemical evolution of PA and its deuterated isotopomer. Our results suggest that gaseous HC2CH2OH can most likely be detected in hot cores or in collections of hot cores such as the star-forming region Sgr B2(N). A simple LTE (Local thermodynamic equilibrium) radiative transfer model is employed to check the possibility of detecting PA and OD-PA in the millimeter-wave regime. In addition, we have carried out quantum chemical calculations to compute the vibrational transition frequencies and intensities of these species in the infrared for perhaps future use in studies with the James Webb Space Telescope (JWST).

astro-ph.GA↗

arXiv2016

Survey Observations of a Possible Glycine Precursor, Methanimine (CH$_2$NH)

We conducted survey observations of a glycine precursor, methanimine or methylenimine (CH$_2$NH), with the NRO 45 m telescope and the SMT telescope towards 12 high-mass and two low-mass star-forming regions in order to increase number of CH$_2$NH sources and to better understand the characteristics of CH2NH sources. As a result of our survey, CH$_2$NH was detected in eight sources, including four new sources. The estimated fractional abundances were ~10$^8$ in Orion KL and G10.47+0.03, while they were ~10$^9$ towards the other sources. Our hydrogen recombination line and past studies suggest that CH$_2$NH-rich sources have less evolved HII regions. The less destruction rates by UV flux from the central star would be contributed to the high CH$_2$NH abundances towards CH$_2$NH-rich sources. Our gas-grain chemical simulations suggest that CH$_2$NH is mostly formed in the gas-phase by neutral-neutral reactions rather than the product of thermal evaporation from the dust surfaces.

astro-ph.GA↗

arXiv2016

Detection of CH3SH in protostar IRAS 16293-2422

The nature of the main sulphur reservoir in star forming regions is a long standing mystery. The observed abundance of sulphur-bearing species in dense clouds is only about 0.1 per cent of the same quantity in diffuse clouds. Therefore, the main sulphur species in star forming regions of the interstellar medium are still unknown. IRAS 16293-2422 is one of the regions where production of S-bearing species is favourable due to its conditions which allows the evaporation of ice mantles. We carried out observations in the 3 mm band towards the solar type protostar IRAS 16293-2422 with the IRAM 30m telescope. We observed a single frequency setup with the EMIR heterodyne 3 mm receiver with an Lower Inner (LI) tuning frequency of 89.98 GHz. Several lines of the complex sulphur species CH3SH were detected. Observed abundances are compared with simulations using the NAUTILUS gas-grain chemical model. Modelling results suggest that CH3SH has the constant abundance of 4e-9 (compared to H2) for radii lower than 200 AU and is mostly formed on the surfaces. Detection of CH3SH indicates that there may be several new families of S-bearing molecules (which could form starting from CH3SH) which have not been detected or looked for yet.

astro-ph.GA↗

arXiv2015

Potential formation of three pyrimidine bases in interstellar regions

Work on the chemical evolution of pre-biotic molecules remains incomplete since the major obstacle is the lack of adequate knowledge of rate coefficients of various reactions which take place in interstellar conditions. In this work, we study the possibility of forming three pyrimidine bases, namely, cytosine, uracil and thymine in interstellar regions. Our study reveals that the synthesis of uracil from cytosine and water is quite impossible under interstellar circumstances. For the synthesis of thymine, reaction between uracil and :CH2 is investigated. Since no other relevant pathways for the formation of uracil and thymine were available in the literature, we consider a large gas-grain chemical network to study the chemical evolution of cytosine in gas and ice phases. Our modeling result shows that cytosine would be produced in cold, dense interstellar conditions. However, presence of cytosine is yet to be established. We propose that a new molecule, namely, C4N3OH5 could be observable in the interstellar region. C4N3OH5 is a precursor (Z isomer of cytosine) of cytosine and far more abundant than cytosine. We hope that observation of this precursor molecule would enable us to estimate the abundance of cytosine in interstellar regions. We also carry out quantum chemical calculations to find out the vibrational as well as rotational transitions of this precursor molecule along with three pyrimidine bases.

physics.gen-ph↗

arXiv2015

Deuterium enrichment of the interstellar grain mantle

We carry out Monte-Carlo simulation to study deuterium enrichment of interstellar grain mantles under various physical conditions. Based on the physical properties, various types of clouds are considered. We find that in diffuse cloud regions, very strong radiation fields persists and hardly a few layers of surface species are formed. In translucent cloud regions with a moderate radiation field, significant number of layers would be produced and surface coverage is mainly dominated by photo-dissociation products such as, C,CH_3,CH_2D,OH and OD. In the intermediate dense cloud regions (having number density of total hydrogen nuclei in all forms ~ 2 x 10^4 cm^-3), water and methanol along with their deuterated derivatives are efficiently formed. For much higher density regions (~ 10^6 cm^-3), water and methanol productions are suppressed but surface coverage of CO,CO_2,O_2,O_3 are dramatically increased. We find a very high degree of fractionation of water and methanol. Observational results support a high fractionation of methanol but surprisingly water fractionation is found to be low. This is in contradiction with our model results indicating alternative routes for de-fractionation of water. Effects of various types of energy barriers are also studied. Moreover, we allow grain mantles to interact with various charged particles (such as H^+, Fe^+,S^+ and C^+) to study the stopping power and projected range of these charged particles on various target ices.

astro-ph.GA↗

arXiv2015

Search for Interstellar Adenine

It is long debated if pre-biotic molecules are indeed present in the interstellar medium. Despite substantial works pointing to their existence, pre-biotic molecules are yet to be discovered with a complete confidence. In this paper, our main aim is to study the chemical evolution of interstellar adenine under various circumstances. We prepare a large gas-grain chemical network by considering various pathways for the formation of adenine. Majumdar et al. (2012) proposed that in the absence of adenine detection, one could try to trace two precursors of adenine, namely, HCCN and NH_2CN. Recently Merz et al. (2014), proposed another route for the formation of adenine in interstellar condition. They proposed two more precursor molecules. But it was not verified by any accurate gas-grain chemical model. Neither was it known if the production rate would be high or low. Our paper fills this important gap. We include this new pathways to find that the contribution through this pathways for the formation of Adenine is the most dominant one in the context of interstellar medium. We propose that observers may look for the two precursors (C_3NH and HNCNH) in the interstellar media which are equally important for predicting abundances of adenine. We perform quantum chemical calculations to find out spectral properties of adenine and its two new precursor molecules in infrared, ultraviolet and sub-millimeter region. Our present study would be useful for predicting abundance of adenine.

astro-ph.GA↗

arXiv2015

Monte Carlo simulation to investigate the formation of molecular hydrogen and its deuterated forms

$H_2$ is the most abundant interstellar species. Its deuterated forms ($HD$ and $D_2$) are also significantly abundant. Huge abundances of these molecules could be explained by considering the chemistry occurring on the interstellar dust. Because of its simplicity, Rate equation method is widely used to study the formation of grain-surface species. However, since recombination efficiency of formation of any surface species are heavily dependent on various physical and chemical parameters, Monte Carlo method would be best method suited to take care of randomness of the processes. We perform Monte Carlo simulation to study the formation of $H_2$, $HD$ and $D_2$ on interstellar ices. Adsorption energies of surface species are the key inputs for the formation of any species on interstellar dusts but binding energies of deuterated species are yet to known with certainty. A zero point energy correction exists between hydrogenated and deuterated species which should be considered while modeling the chemistry on the interstellar dusts. Following some earlier studies, we consider various sets of adsorption energies to study the formation of these species in diverse physical circumstances. As expected, noticeable difference in these two approaches (Rate equation method and Monte Carlo method) is observed for production of these simple molecules on interstellar ices. We introduce two factors, namely, $S_f$ and $β$ to explain these discrepancies: $S_f$ is a scaling factor, which could be used to correlate discrepancies between Rate equation and Monte Carlo methods. $β$ factor indicates the formation efficiency under various circumstances. Higher values of $β$ indicates a lower production efficiency. We found that $β$ increases with a decrease in rate of accretion from gas phase to grain phase.

astro-ph.GA↗

arXiv2015

Methyl Acetate and its singly deuterated isotopomers in the interstellar medium

Methyl acetate (CH_3COOCH_3) has been recently observed by IRAM 30 m radio telescope in Orion though the presence of its deuterated isotopomers is yet to be confirmed. We therefore study the properties of various forms of methyl acetate, namely, CH_3COOCH_3, CH_2DCOOCH_3 and CH_3COOCH_2D. Our simulation reveals that these species could be produced efficiently both in gas as well as in ice phases. Production of methyl acetate could follow radical-radical reaction between acetyl (CH_3CO) and methoxy (CH_3O) radicals. To predict abundances of CH_3COOCH_3 along with its two singly deuterated isotopomers and its two isomers (ethyl formate and hydroxyacetone), we prepare a gas-grain chemical network to study chemical evolution of these molecules. Since gas phase rate coefficients for methyl acetate and its related species were unknown, either we consider similar rate coefficients for similar types of reactions (by following existing data bases) or we carry out quantum chemical calculations to estimate the unknown rate coefficients. For the surface reactions, we use adsorption energies of reactants from some earlier studies. Moreover, we perform quantum chemical calculations to obtain spectral properties of methyl acetate in infrared and sub-millimeter regions. We prepare two catalog files for the rotational transitions of CH_2DCOOCH_3 and CH_3COOCH_2D in JPL format, which could be useful for their detection in regions of interstellar media where CH_3COOCH_3 has already been observed.

astro-ph.GA↗

arXiv2014

Spectroscopic characteristics of the cyanomethyl anion and its deuterated derivatives

It has long been suggested that CH2CN- might be a carrier of one of the many poorly characterized diffuse interstellar bands. In this paper, our aim is to study various forms of CH2CN in the interstellar medium. Aim of this paper is to predict spectroscopic characteristics of various forms of CH2CN and its deuterated derivatives. Moreover, we would like to model the interstellar chemistry for making predictions for the column densities of such species around dark cloud conditions. A detailed quantum chemical simulations to present the spectral properties of various forms of the CH2CN. MP2 theory along with the aug-CCPVTZ basis set is used to obtain different spectroscopic constants of CH2CN-, CHDCN- and CD2CN- in the gas phase which are essential to predict rotational spectra of these species. We performed quantum chemical calculation to find out energetically the most stable spin states for these species. We have computed IR and electronic absorption spectra for different forms of CH2CN. Moreover, we have also implemented a large gas-grain chemical network to predict the column densities of various forms of the cyanomethyl radical and its related species. In order to mimic physical conditions around a dense cloud region, the variation of the visual extinction parameters are considered with respect to the hydrogen number density of the simulated cloud. Our quantum chemical calculation reveals that the singlet spin state is the most stable form of cyanomethyl anion and its deuterated forms. For the confirmation of the detection of the cyanomethyl anion and its two deuterated forms, namely, CHDCN- and CD2CN-, we present the rotational spectral information of these species in the Appendix. Our chemical model predicts that the deuterated forms of cyanomethyl radicals (specially the anions) are also reasonably abundant around the dense region of the molecular cloud.

astro-ph.GA↗

arXiv2014

Formation of different isotopomers of chloronium in the interstellar medium

Main focus of this paper is to explore the possibility of findings two deuterated isotopomers of H2Cl+ (Chloronium) in and around the Interstellar Medium (ISM). Presence of Chloronium ion has recently been confirmed by Herschel Space Observatory's Heterodyne Instrument for the Far-Infrared (Neufeld et al., 2012). It observed para-chloronium towards six sources in the Galaxy. Existence of its deuterated isotopomers (HDCl+ & D2Cl+) are till date not discussed in the literature. We find that these deuterated gas phase ions could be destroyed by various ion-molecular reactions, dissociative recombination (DR) and by cosmic rays (CR). We compute all the Ion-molecular (polar) reaction rates by using the parameterized trajectory theory and the Ion-molecular (non-polar) reaction rates by using the Langevin theory. For DR and CR induced reactions, we adopt two well behaved rate formulas. We also include these rate coefficients into our large gas-grain chemical network to study the chemical evolution of these species around the outer edge of the cold dense cloud. In order to study spectral properties of chloronium ion and its two deuterated isotopomers, we have carried out quantum chemical simulations. We calculated ground state properties of these species by employing second order Moller-Plesset perturbation theory (MP2) along with quadruple-zeta correlation consistent (aug-cc-pVQZ) basis set. Infrared and electronic absorption spectra of these species are calculated by using the same level of theory. MP2/aug-cc-pVQZ level of theory is used to report the different spectroscopic constants of these gas phase species. These spectroscopic constants are essential to predict rotational transitions of these species. Our predicted column densities of D2Cl^+, HDCl^+ along with the spectral information may enable their future identification around outer edges of cold dark clouds.

astro-ph.SR↗

arXiv2013

Formation of Cyanoformaldehyde in the interstellar space

Cyanoformaldehyde (HCOCN) molecule has recently been suspected towards the Sagittarius B2(N) by the Green Bank telescope, though a confirmation of this observation has not yet been made. In and around a star forming region, this molecule could be formed by the exothermic reaction between two abundant interstellar species, H2CO and CN. Till date, the reaction rate coefficient for the formation of this molecule is unknown. Educated guesses were used to explain the abundance of this molecule by chemical modeling. In this paper, we carried out quantum chemical calculations to find out empirical rate coefficients for the formation of HCOCN and different chemical properties during the formation of HCOCN molecules. Though HCOCN is stable against unimolecular decomposition, this gas phase molecule could be destroyed by many other means, like: ion-molecular reactions or by the effect of cosmic rays. Ion-molecular reaction rates are computed by using the capture theories. We have also included the obtained rate coefficients into our large gas-grain chemical network to study the chemical evolution of these species in various interstellar conditions. Formation of one of the isotopologue(DCOCN) of HCOCN is also studied. Our study predicts the possibility of finding HCOCN and DCOCN in the ice phase with a reasonably high abundance. In order to detect HCOCN or DCOCN in various interstellar environments, it is necessary to know the spectroscopic properties of these molecules. To this effect, we carried out quantum chemical calculations to find out different spectral parameters of HCOCN for the transition in electronic, infrared and rotational modes. We clearly show how the isotopic substitution (DCOCN) plays a part in the vibrational progressions of HCOCN.

astro-ph.GA↗

arXiv2013

Chemical evolution during the process of proto-star formation by considering a two dimensional hydrodynamic model

Chemical composition of a molecular cloud is highly sensitive to the physical properties of the cloud. In order to obtain the chemical composition around a star forming region, we carry out a two dimensional hydrodynamical simulation of the collapsing phase of a proto-star. A total variation diminishing scheme (TVD) is used to solve the set of equations governing hydrodynamics. This hydrodynamic code is capable of mimicking evolution of the physical properties during the formation of a proto-star. We couple our reasonably large gas-grain chemical network to study the chemical evolution during the collapsing phase of a proto-star. To have a realistic estimate of the abundances of bio-molecules in the interstellar medium, we include the recently calculated rate coefficients for the formation of several interstellar bio-molecules into our gas phase network. Chemical evolution is studied in detail by keeping grain at the constant temperature throughout the simulation as well as by using the temperature variation obtained from the hydrodynamical model. By considering a large gas-grain network with the sophisticated hydrodynamic model more realistic abundances are predicted. We find that the chemical composition are highly sensitive to the dynamic behavior of the collapsing cloud, specifically on the density and temperature distribution.

astro-ph.GA↗

arXiv2012

Study of the chemical evolution and spectral signatures of some interstellar precursor molecules of adenine, glycine alanine

We carry out a quantum chemical calculation to obtain the infrared and electronic absorption spectra of several complex molecules of the interstellar medium (ISM). These molecules are the precursors of adenine, glycine & alanine. They could be produced in the gas phase as well as in the ice phase. We carried out a hydro-chemical simulation to predict the abundances of these species in the gas as well as in the ice phase. Gas and grains are assumed to be interacting through the accretion of various species from the gas phase on to the grain surface and desorption (thermal evaporation and photo-evaporation) from the grain surface to the gas phase. Depending on the physical properties of the cloud, the calculated abundances varies. The influence of ice on vibrational frequencies of different pre-biotic molecules was obtained using Polarizable Continuum Model (PCM) model with the integral equation formalism variant (IEFPCM) as default SCRF method with a dielectric constant of 78.5. Time dependent density functional theory (TDDFT) is used to study the electronic absorption spectrum of complex molecules which are biologically important such as, formamide and precursors of adenine, alanine and glycine. We notice a significant difference between the spectra of the gas and ice phase (water ice). The ice could be mixed instead of simple water ice. We have varied the ice composition to find out the effects of solvent on the spectrum. We expect that our study could set the guidelines for observing the precursor of some bio-molecules in the interstellar space.

astro-ph.CO↗

arXiv2012

Hydro-chemical study of the evolution of interstellar pre-biotic molecules during the collapse of molecular clouds

One of the stumbling blocks for studying the evolution of interstellar molecules is the lack of adequate knowledge of the rate co-efficients of various reactions which take place in the Interstellar medium and molecular clouds. Some of the theoretical models of rate coefficients do exist in the literature for computing abundances of the complex pre-biotic molecules. So far these have been used to study the abundances of these molecules in space. However, in order to obtain more accurate final compositions in these media, we find out the rate coefficients for the formation of some of the most important interstellar pre-biotic molecules by using quantum chemical theory. We use these rates inside our hydro-chemical model to find out the chemical evolution and the final abundances of the pre-biotic species during the collapsing phase of a proto-star. We find that a significant amount of various pre-biotic molecules could be produced during the collapsing phase of a proto-star. We study extensively the formation these molecules via successive neutral-neutral and radical-radical/radical-molecular reactions. We present the time evolution of the chemical species with an emphasis on how the production of these molecules varies with the depth of a cloud. We compare the formation of adenine in the interstellar space using our rate-coefficients and using those obtained from the existing theoretical models. Formation routes of the pre-biotic molecules are found to be highly dependent on the abundances of the reactive species and the rate coefficients involved in the reactions. Presence of grains strongly affect the abundances of the gas phase species. We also carry out a comparative study between different pathways available for the synthesis of adenine, alanine, glycine and other molecules considered in our network.

astro-ph.CO↗