Evaluation of the Electronic Structure Resulting from ab-initio Calculations on Simple Molecules Using the Molecular Orbital Theory
DOI:
10.29303/jppipa.v7i1.545Published:
2021-01-28Downloads
Abstract
Hartree Fock (HF) and Density Functional Theory (DFT) have been commonly used to model chemical problems. This study uses the Molecular Orbital Theory (MOT) to evaluate the electronic structure of five diatomic molecules generated by HF and DFT calculations. The evaluation provides an explanation of how the orbitals of a molecule come to be and how this affects the calculation of the physical quantities of the molecule. The evaluation is obtained after comparing the orbital wave functions calculated by MOT, HF, and DFT. This study found that the nature of the Highest Occupied Molecular Orbital (HOMO) of a molecule is determined by the valence orbital properties of the constituent atoms. This HOMO property greatly influences the precision of calculating the molecular electric dipole moment. This shows the importance of understanding the orbital properties of a molecule formed from the HF and DFT calculationsKeywords:
Electronic structure Molecular Orbital Theory ab-initio Hartree Fock Density Functional TheoryReferences
Anh, N.T. (2007). Frontier Orbitals: a practical manual (West Sussex: John Wiley & Sons Ltd) p 2.
Frisch, M.J et al. (2016). Gaussian. Inc. Wallingford CT.
Ghosh, D.C., & Biswas, R. (2002). Theoretical Calculation of Absolute Radii of Atoms and Ions. Part 1. The Atomic Radii International Journal of Molecular Sciences 136 87-113.
Haynes, W.M. (2016). CRC Handbook of Chemistry and Physics Edisi 97 ed Haynes WM (Boca Raton/Florence: CRC Press/Taylor & Francis Group) p 9-19.
Haynes, W.M. (2016). CRC Handbook of Chemistry and Physics Edisi 97 ed Haynes WM (Boca Raton/Florence: CRC Press/Taylor & Francis Group) p 10-207.
Madinah, R., Rusydi. F., Boli, L.S.P., Khoirunisa, V., Fahmi, M.Z., & Zaidan, A.H. (2020). n Justification on cyclopropene to propyne isomerization pathway based on vibrational calculations. IOP Publishing 1568 012001. doi: https://doi.org/10.1088/1742-6596/1568/1/012001
Ramachandran, K.I., Deepa, G., & Namboori, K. (2008) Computational Chemistry and Molecular Modeling: Principles and Application Computational Chemistry and Molecular Modeling: Principles and Application (Verlag Berlin Heidelberg: Springer) p 110.
Rusydi, F., Madinah. R., Puspitasari, I., Mark-Lee, W.F., Ahmad, A., & Rusydi, A. (2020). Teaching reaction kinetics through isomerization cases
with the basis of density-functional calculations. Biochem Mol Biol Educ. 1-12. doi: https://doi.org/10.1002/bmb.21433
Susanti, E.D., Rusydi, F., Puspitasari. I., Fadilla, R.N., Aisyah, N.D., & Ahmad, A. (2020). A first-principles study on the quantum tunneling of methylhydroxycarbene isomerization in various solvents .J. Phys.: Conf. Ser. 1568 012003. doi: https://doi.org/10.1088/1742-6596/1568/1/012003
Wolfram Research, Inc. 2020 Mathematica Online Champaign, IL.
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