The Molecular Structure of Chemical Compounds by using Quantitative Calculations in Chemistry

Year : 2025 | Volume : 12 | Issue : 02 | Page : 01 08
    By

    Nagham Mahmood Aljamali,

  • Dr. Saher Mahmood Jwad,

  • Wisam Hassan Ali Alfartosi,

  • Dr.Rajaa Abdul Ameerghafil,

  1. professor, Organic Chemistry, Synthetic Chemistry Field, , Iraq
  2. Professor, Department of Biology, College of Education for Girls, , Iraq
  3. Assist. Lecturer, M.Sc in Organic Chemistry, Faculty of Agriculture, , Iraq
  4. Assist.Prof., Department of chemistry ,College Education for Girls,, , Iraq

Abstract

Computational chemistry has its roots in the early attempts of theoretical physicists, beginning in 1928, to solve the Schrödinger equation using mechanical calculating machines. These calculations verified that the solutions of the Schrödinger equation quantitatively reproduced experimentally observed properties of simple systems such as the helium atom and the hydrogen molecule. These approximate solutions of larger systems and exact solutions of simple model problems allowed chemists and physicists to provide qualitative explanations of the spectra, structures, and reactivity of all types of materials. During World War II, electronic computers were invented, and in the decade following the war these devices became available for general use by scientists. Starting in the mid-1950s, a new discipline was developed, primarily by chemists. Serious attempts were made to obtain quantitative information about the behavior of molecules by numerical approximations of the solutions of the Schrödinger equation, which were obtained using computers. The current success of the field has come largely from the enormous increase in speed and the decrease in the cost of computers, with important improvements also attributed to several developments in algorithms. Applications of this technology could include large-scale chemistry problems. In fact, researchers have dreamed of using quantum computers to simulate chemical systems since the 1980s, and chemists believe that these machines could help researchers develop new catalysts and superconductors that are extremely high temperature.

Keywords: chemical calculation, analysis, data, structure, molecular structure.

[This article belongs to Journal of Catalyst & Catalysis ]

How to cite this article:
Nagham Mahmood Aljamali, Dr. Saher Mahmood Jwad, Wisam Hassan Ali Alfartosi, Dr.Rajaa Abdul Ameerghafil. The Molecular Structure of Chemical Compounds by using Quantitative Calculations in Chemistry. Journal of Catalyst & Catalysis. 2025; 12(02):01-08.
How to cite this URL:
Nagham Mahmood Aljamali, Dr. Saher Mahmood Jwad, Wisam Hassan Ali Alfartosi, Dr.Rajaa Abdul Ameerghafil. The Molecular Structure of Chemical Compounds by using Quantitative Calculations in Chemistry. Journal of Catalyst & Catalysis. 2025; 12(02):01-08. Available from: https://journals.stmjournals.com/jocc/article=2025/view=198122


References

Regular Issue Subscription Review Article
Volume 12
Issue 02
Received 08/02/2025
Accepted 12/02/2025
Published 13/02/2025
Publication Time 5 Days
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