Jurnal Penelitian Pendidikan IPA (JPPIPA)
Vol. 7 No. 1 (2021): January

Evaluation of the Electronic Structure Resulting from ab-initio Calculations on Simple Molecules Using the Molecular Orbital Theory

Samuel E P P Masan (Research Center for Quantum Engineering Design, Faculty of Science and Technology, Airlangga University, Mulyorejo Street, Surabaya)
Fitri N Febriana (Research Center for Quantum Engineering Design, Faculty of Science and Technology, Airlangga University, Mulyorejo Street, Surabaya)
Andi H Zaidan (Department of Physics, Faculty of Science and Technology, Airlangga University, Mulyorejo Street, Surabaya)
Ira Puspitasari (Information Systems Study Program, Faculty of Science and Technology, Airlangga University, Mulyorejo Street, Surabaya)
Febdian Rusydi (Research Center for Quantum Engineering Design, Faculty of Science and Technology, Airlangga University, Mulyorejo Street, Surabaya)

Article Info

Publish Date
28 Jan 2021

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 calculations

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Journal Info
Jurnal Penelitian Pendidikan IPA (JPPIPA)
Website

Abbrev

jppipa

Publisher

Universitas Mataram

Subject

Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Education Materials Science & Nanotechnology Physics

Description

Science Educational Research Journal is international open access, published by Science Master Program of Science Education Graduate Program University of Mataram, contains scientific articles both in the form of research results and literature review that includes science, technology and teaching ...