Systematic Theoretical Study on the Interstellar Carbon Chain Molecules

Abstract: In an effort to further our interest in understanding basic chemistry of interstellar molecules, we carry out here an extensive investigation of the stabilities of interstellar carbon chains; Cn, H2Cn, HCnN and CnX (X=N, O, Si, S, H, P, H-, N-). These sets of molecules accounts for about 20% of all the known interstellar and circumstellar molecules, their high abundances therefore demand a serious attention. High level ab initio quantum chemical calculations are employed to accurately estimate enthalpy of formation, chemical reactivity indices; global hardness and softness; and other chemical parameters of these molecules. Chemical modeling of the abundances of these molecular species has also been performed. Of the 89 molecules considered from these groups, 47 have been astronomically observed, these observed molecules are found to be more stable with respect to other members of the group. Of the 47 observed molecules, 60% are odd number carbon chains. Interstellar chemistry is not actually driven by the thermodynamics, it is primarily dependent on various kinetic parameters. However, we found that the detectability of the odd numbered carbon chains could be correlated due to the fact that they are more stable than the corresponding even numbered carbon chains. Based on this aspect, the next possible carbon chain molecule for astronomical observation in each group is proposed. The effect of kinetics in the formation of some of these carbon chain molecules is also discussed.