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.Comment: 55 pages, 4 figures, accepted for the publication in A&

Possibility of Concentration of Non-volatile Species near the Surface of Comet 67P/Churyumov-Gerasimenko

The cometary materials are thought to be the reservoir of primitive materials in the Solar System. The recent detection of glycine and CH$_3$NH$_2$ by the ROSINA mass spectrometer in the coma of 67P/Churyumov-Gerasimenko suggests that amino acids and their precursors may have been formed in an early evolutionary phase of the Solar System. We investigate the evolution of cometary interior considering the evaporation process of water followed by the concentration of non-volatile species. We develop a Simplified Cometary Concentration Model (SCCM) to simulate the evaporation and concentration processes on the cometary surface.We use 67P/Churyumov-Gerasimenko as the benchmark of SCCM. We investigate the depth of the layer where non-volatile species concentrate after the numerous passages of perihelion after the formation of the Solar System. As a result, the SCCM explains the observed production rates of water and CH$_3$NH$_2$ at 100 comet years. SCCM results suggest that the non-volatile species would concentrate at depths between 0 and 100cm of comet surface within 10 comet years. Our results also suggest that the non-volatile species would concentrate several meters beneath the surface before it hit the early Earth. This specific mass of non-volatile species may provide unique chemical condition to the volcanic hot spring pools.Comment: accepted to A&

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.Comment: 12 pages, 4 figure