A large-scale approach to modelling Biosignatures: First Steps

<p>For this poster I will be presenting the approaches taken to produce synthetic spectra for molecules believed to be biosignatures. In astrochemistry, biosignatures describe a group of molecules which could be produced by life and therefore act as an indication of it. Naturally, by being able to identify these molecules it will be possible to screen exoplanets for the possibility of harbouring life. </p> <p>Recently, Seager, Bains and Petkowski (2016) produced a catalogue of possible biosignatures, which totalled above 14,000 molecules. There are groups such as the ExoMol group which model these molecules at extremely high precision. However, due to the large number of molecules, a high precision method would take an unreasonable amount of time and therefore a faster means of producing spectra is required. The work shown within is designed to be quick and produce data for the full rovibronic spectrum rather than selected bands. I will show that anharmonic corrections are needed to be able to simulate qualitatively correct ro-vibrational transitions. In my method, this is done by implementing TOSH, transition optimised shifted hermites, which was first detailed by Lin, Gilbert and Gill (2007). Finally I will be presenting my latest results using this analytical anharmonic approach. </p>

First detection of the carbon chain molecules 13CCC and C13CC towards SgrB2(M)

Context. Carbon molecules and their 13C-isotopologues can be used to determine the 12C/13C abundance ratios in stellar and interstellar objects. C3 is a pure carbon chain molecule found in star-forming regions and in stellar shells of carbon-rich late-type stars. Latest laboratory data of 13C-isotopologues of C3 allow a selective search for the mono-substituted species 13CCC and C13CC based on accurate ro-vibrational frequencies. Aims. We aim to provide the first detection of the 13C-isotopologues 13CCC and C13CC in space and to derive the 12C/13C ratio of interstellar gas in the massive star-forming region SgrB2(M) near the Galactic Center. Methods. We used the heterodyne receivers GREAT and upGREAT on board SOFIA to search for the ro-vibrational transitions Q(2) and Q(4) of 13CCC and C13CC at 1.9 THz along the line of sight towards SgrB2(M). In addition, to determine the local excitation temperature, we analyzed data from nine ro-vibrational transitions of the main isotopologue CCC in the frequency range between 1.6 and 1.9 THz, which were taken from the Herschel Science Data Archive. Results. We report the first detection of the isotopologues 13CCC and C13CC. For both species, the ro-vibrational absorption lines Q(2) and Q(4) have been identified, primarily arising from the warm gas physically associated with the strong continuum source, SgrB2(M). From the available CCC ro-vibrational transitions, we derived a gas excitation temperature of Tex = 44.4+4.7−3.9 K, and a total column density of N(CCC) = 3.88+0.39−0.35 × 1015 cm−2. Assuming the excitation temperatures of C13CC and 13CCC to be the same as for CCC, we obtained column densities of the 13C-isotopologues of N(C13CC) = 2.1+0.9−0.6 × 1014 cm−2 and N(13CCC) = 2.4+1.2−0.8 × 1014 cm−2. The derived 12C/13C abundance ratio in the C3 molecules is 20.5 ± 4.2, which is in agreement with the elemental ratio of 20, typically observed in SgrB2(M). However, we find the N(13CCC)/N(C13CC) ratio to be 1.2 ± 0.1, which is shifted from the statistically expected value of two. We propose that the discrepant abundance ratio arises due to the lower zero-point energy of C13CC, which makes position-exchange reaction converting 13CCC to C13CC energetically favorable.

Mechanisms of IR amplification in radical cation polarons

Break down of the Born–Oppenheimer approximation is caused by mixing of electronic and vibrational transitions in the radical cations of some conjugated polymers, resulting in unusually intense vibrational bands known as infrared active vibrations (IRAVs).