Ab-initio investigation of absorption energy and cohesive energy interstellar molecules; Propaynal, propenal and propanal

JOURNAL OF OCCULTATION AND ECLIPSE (JOE); ISSN 2522-7955; No. 4, 2017

F. Montazeri Najafabadi^1,2, A. Mokhtari¹

¹Department of Physics, Faculty of Sciences, Shahrekord University, P.O. Box 115, Shahrekord, Iran.

²The member of International Occultation Timing Association-Middle East Section (IOTA-ME), Iran.

f.montazeri2000@yahoo.com, mokhtari@sci.sku.ac.ir

Abstract

Propanal, propenal and propynal molecules are three aldehyds which are detected in interstellar, are simulated using Quantum ESPRESSO that is based on density functional theory calculations. These molecules in enough pressure and temperature can change to other by getting hydrogens from propynal to propanal. So hydrogen addition is important in the formation of complex interstellar molecules. We calculate absorption average energy for getting hedrogens for prypenal and propenal molecules. Also, we calculate cohesive energy which is the energy required to break the atoms of the solid into isolated atomic species for each structur, too. Also, charge density of propynal and propanal molecules are calculated to understand the most reactive part of each structure which identifies the region close oxygen atom.

Keywords: Interstellar molecules, Density Functional Theory, Cohesive energy, Absorption energy