Quantum Chemical Studies on C2H2O Isomeric Species: Astrophysical Implications, and Comparison of Methods

Abstract

 John Paul Shinggu, Emmanuel Edet Etim * and Alfred Ikpi Onen

The study of isomers of C₂H₂O has been the focus of numerous experimental and theoretical studies because of their significance in atmospheric chemistry, combustion processes, astrochemistry and other fields of science. ketene is a known interstellar molecular specie amongst the C₂H₂O isomeric group. In C22O isomersIn this study, we employed different computational methods gaussian-4, gaussian-3, gaussian 2, Moller-plessets-2 (G4, G3, G2 and MP2) and W2U to investigate the properties (structural and spectroscopic parameters) of all the possible isomers of the C₂H₂O isomeric group with the aim of attempting to bridge the gap between theory and experiment. We calculated the bond lengths, bond angles, vibrational frequencies, rotational constants, dipole moments and standard enthalpies of formation for each of the isomers using the various computational methods listed above. The results show that some computational methods effectively elucidate the properties of C₂H₂O isomers and provide accurate results as compared to others. The results obtained indicated that theoretical calculations are informative in the provision of explanation for several molecular properties of the isomers.