Theoretical Efforts in Identification of Interstellar Organic Molecules

Abstract

From the beginning, the computational quantum chemistry (CQC) was applied to resolve the mysteries of the spectroscopic lines observed from outer space. These efforts pioneered by the founder of CQC, John A. Pople to nail down it as a tool to solve the real problems in different scientific disciplines. The infrared emission spectra observed from interstellar media (ISM) is a rich source of mysteries. The position of the observed bands, the shape of the bands and the true nature of unknown emitter(s) of these features are hot topics explored under the umbrella of Astrophysics and Astrochemistry for many years. Among countless numbers of chemical compounds, the nature of these infrared emitters has been identified as organic molecules. In this presentation, the theoretical efforts to identify the stereochemistry of these molecules are presented and the successes and failures of such efforts in reproducing the interstellar IR emission spectra are discussed.