Ab-initio investigation of absorption spectra for three interstellar aldehydes; A TDDFT study

Propynal, propenal and propanal compounds are three aldehydes molecules that recently were detected in interstellar by Green Bank Telescope (GBT). These molecules in enough pressure and temperature can change to each other by getting hydrogen from propynal to propanal, so hydrogen addition is important in the formation of complex interstellar molecules. Also by absorption spectra of these molecules and study the radiation that we get from interstellar, we can identify the presence of them in interstellar or not. In this paper, we simulate these molecules using QANTUM ESPRESSO computational package which is based on Density Functional Theory (DFT). These molecules have different structure so the optimized geometry of these molecules is calculated. Also absorption spectrum is computed for the most stable structure in the framework of Time Dependent Density Functional Theory (TDDFT) through Liouville Lanczos approach.

کلیدواژه ها:

Interstellar space ، DFT ، TDDFT ، Absorption Spectra ، Aldehydes