Study the Spectral Properties of the Molecule [Pentacene (C22H14)] by Using Semi-empirical Quantum Programs
DOI:
https://doi.org/10.25130/tjps.v23i3.510Keywords:
Pentacene (C22H14), Potential Energy, Equilibrium Distance, UV, Energy gap, Semi-empirical.Abstract
The Study aims to determine the spectral properties of the molecule pentacene (C22H14) by using Semi-empirical quantum programs [Hyper Chem8.0, WinMopac7.21] by (MNDO–PM3) (Modified Neglect of Differential Overlap-Parameterization Model3). The study cover calculations of the space geometrical shape of pentacene molecule has been calculated by using initial and final matrixes, including length, the angle between bonds, dihedral angles and the charge of each atom in the pentacene molecules. Total energy, the electronic energy, zero point energy, energy gap, core-core repulsion, ionization energy, and dipole moment for molecule were calculate. Curved potential energy per molecule was drawn where it was adopted to change the length of the bonds (C1-C2),(C1=C4), and (C1-H23) in the pentacene molecule. As well, as have been obtained vibration frequencies of pentacene in (IR) region and electronic transition in (UV) region. The study’s results were in agreement with the previous research..
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2023 Tikrit Journal of Pure Science
This work is licensed under a Creative Commons Attribution 4.0 International License.
Tikrit Journal of Pure Science is licensed under the Creative Commons Attribution 4.0 International License, which allows users to copy, create extracts, abstracts, and new works from the article, alter and revise the article, and make commercial use of the article (including reuse and/or resale of the article by commercial entities), provided the user gives appropriate credit (with a link to the formal publication through the relevant DOI), provides a link to the license, indicates if changes were made, and the licensor is not represented as endorsing the use made of the work. The authors hold the copyright for their published work on the Tikrit J. Pure Sci. website, while Tikrit J. Pure Sci. is responsible for appreciate citation of their work, which is released under CC-BY-4.0, enabling the unrestricted use, distribution, and reproduction of an article in any medium, provided that the original work is properly cited.
