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www.gsjpublications.com Global Scientific Global Scientific Journal of Journal of 3 (1) 2020/ 18-22 Chemistry

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Brief History of

Nidaa A. Jasim

Physical Chemistry, Directorate of Education, Karbala, Iraq.

Email Address: [email protected]

Received: 2 Oct 2020, Revised: 7 Oct 2020, Accepted: 16 Oct 2020, Online: 13 Nov 2020

Abstract

Computational Chemistry is a broad and multifaceted branch of chemistry. It can generally be distinguished by using , mathematics, and to understand all aspects of chemistry: such as properties of substances and the properties of elements and and their interactions, or to simulate molecular phenomena, or to predict properties of new molecules or phases of matter, Computational chemistry relies on creating an effective mathematical approximation to solve experimental chemistry problems for complex compounds through the use of advanced programs at lower cost and faster speed, developing and making approximations and neglecting integrals in order to arrive at the properties of molecules and in an approximate manner such as total , moment, vibrational and reactive frequencies and other spectral properties, and arrive at various minute atomic and subatomic details. Computational chemistry is considered an overlap between and chemistry in order to provide quick and urgent solutions to some complex problems facing and physicists to help them solve laboratory problems.This article deals with a scientific review of the development of computational chemistry, starting with Schrödinger’s equations and the accompanying development of computers and their use by chemists and physicists and the impact of chemistry science with the advancement of computer software and the explosion of knowledge in information technology. The article dealt with the most important software packages used in computational chemistry, the stages of updating them, the difficulties faced by chemists and their attempts to solve complex Schrödinger equations and provide theoretical treatments based on the use of approximations and neglect of some integrals and the types of methods used in , including AB Initio, which provides us with accurate information about some interactions Chemical that was difficult to follow in the laboratory And methods Semi- empirical that give us less accurate information.

Keywords: Brief History, Computational Chemistry, Chemistry

1. Introduction

History of Computational Chemistry Bohr's atomic theory. Schrödinger benefited from his experience in In late 1925 Schrödinger developed a mathematics and from De Brogleie's differential equation describing the change suggestions and was able to write his of a physical state with time in order to famous and his study that overcome the difficulties that appear in Jasim, N. A. Global Scientific Journal of Chemistry 2020/ 3 (1) 19

depends on the wave is called quantum term was introduced by mechanics [1], [2] . Robert Mulliken and the became accepted in 1933 as a valid In 1926 And soon after quantum chemistry and useful theory. Hückel was able to use appeared, Paul explained that the the orbital theory in terms of Quantitative, Schrödinger equation and the laws of based on Lennard Jones' paper [8]. physics can only be applied to simple and molecules such as H, He, H2 During the thirties of the last century and H2+ and The mathematical solution to (1936-1938) the first electromechanical the Schrödinger equation is impossible due computer was invented, and then in 1942 to the difficulty of it. Therefore, theorists an electric computer was invented, so have tried for decades to propose chemists were able to develop a number of mathematical models to calculate the wave computational models to compute a of material by approximate function of modulation in approximate methods. Where Dirac presented the ways [9]. These methods can be arranged number of wave functions for four hierarchically from Hartree- Fok At the complex numbers, in contrast to the bottom of the hierarchy, the less subtle to Schrödinger equation, which describes the the more accurate methods, this success wave function of a single compound has led to the modeling of electronic [3],[4]. behavior in multi- molecules .From (1940-1950), electronic computers In the late twenties and early thirties, the were developed by some chemicals British Hartree and the Russian Fock developed an effective method for solving While computer became available for multiple electron problems and called it general use by chemists and physicists of the Hartree- Fock method. It is an iterative the twentieth century (4). In 1955 the HF method and during repetition the average and LCAO chains were linked - MO by electron interaction is calculated. This Clemens CJ Roothaan who was able to method uses the approximate wave write HF equations based on small orbitals function and energy levels in the multi- [10]. electron atoms [5]. (By observing Pauli's exclusion principle). According to this In 1964 Hückel was able to determine the method, the functions of the elementary electron orbital energy in complex wave can be considered as hydrogen hydrocarbon compounds such as atomic orbitals, and the resulting equations and using a simple linear can be solved numerically using a combination of the atomic orbitals method computer [6]. Sir John Edward and (LCAO) and computers, and the Lennard Jones( 1929 )linear combination experimental methods were replaced by of , or LCAO-MO, were quasi-experimental methods such as developed, a of CNDO [11]. After advances in computer orbitals and a technique for technology in the mid-1960s, Robert molecular orbitals in quantum chemistry, Mulliken was able to receive the Nobel and these wave functions are the basic Prize in 1966 for his development of the functions, which describe [7]. theory of molecular orbit. Robert Mulliken was able to use computers in calculations , Robert Mulliken, John of the of molecules. Slater, and Lenard attempted were Robert Mulliken while receiving the Nobel developed the molecular orbital theory in Prize, announced the major in the years following the establishment of computational chemistry as a recognized the bond theory and mainly the specialty. From that time on, theoretical Jasim, N. A. Global Scientific Journal of Chemistry 2020/ 3 (1) 20

computational chemistry began to be used community, and developed another to study complex chemical problems that program Q-Chem, for which he described were difficult to study in chemistry the molecular orbital method in laboratories [12] the 1986 book Ab Intio by Leo Radom and Warren Hehre, Paul Schleier and Bebel. The structures of molecules and the way Then, despite the controversy, Popple they interact with each other depend on the returned to update the Gaussian70 program calculations of quantum chemistry. to Gaussian09 and Gaussian09W, and this However, the calculations of quantum program has been used in chemical chemistry are very complex, especially for laboratories by chemists, physicists and multi-electron particles so in the 1960s, engineers to solve many complex Pople and his research group (1960s) equations. This program uses quantum attempted to develop a number of chemistry calculations to provide algorithms that provided vital inputs to the predictions of the properties of molecules computations, including a Gaussian and their behavior in chemical reactions as that provides well as spectroscopic data (NMR, IR, UV, experimental data (rule groups 3IG-6, 6- et (. The Gaussian program continued to be 31G.) This program can provide a updated for 40 years, leading to Gaussian description of the properties of the 16, which is the latest in a series of molecules and the chemical pathway [13], Gaussian programs [16]. This advanced John also worked with his research group program can study all large-sized and during the 1970s on the 3IG-6, 6-31G base multi-electron molecular systems and groups. Pople (1979) was a pioneer in provides accurate information about computational chemistry programs, and his electronic systems. It has been licensed most notable achievement was paper with from different computers and does not Gavachari and Pinkley in which they impose any restrictions on the operations presented a practical . of the Gaussian 16 In addition, The Gaussian view 6 program has been added Pople was a leader in developing to provide support for all the features of computational methods for solving Gaussian 16 and to increase its vital complex multi-electron systems called capabilities [17]. quantum chemistry methods Ab initio and using basic sets of orbits of the Slater orbit In the 1990s and specifically, 1993: More type or Gaussian orbitals to model the modern functions are added(GGA's and wave function. These calculations were hybrids) to . In 1995: very expensive in the early period of their TDDFT and hybrid DFT methods were use. However, continuous processors made added, and in 1998 the Pople and Walter them very accurate and fast, and today Kuhn won the . they are very useful in developing most computer chemistry software packages. In Pebel for development of computational 1970, for the first time, the Gaussian70 methods in quantum chemistry, Walter program was published by Pople at have Kuhn for evelopment of the theory of managed to access minute details of many functional density also Beck was able to complex systems in chemistry. Pople and apply model chemistry to functional his research group also developed the density, and it gave accurate results for Gaussian-1 (G1) and Gaussian-2 (G2) many chemical problems [18]. programs [15] . Computational chemistry has appeared in Due to the great controversy Pople had many Nobel Prizes (1998, 2013)The Royal stopped Gaussian program in the Swedish College of Sciences announced Jasim, N. A. Global Scientific Journal of Chemistry 2020/ 3 (1) 21

2013 awarding the Nobel Prize for three principles of classical physics was able to American , , visualize particles in a state of rest only, , and and thus computer chemistry programs ,Where they were credited with were not able to simulate chemical transferring the complex and therefore reactions that necessarily require the difficult to conduct chemical presence of particles and atoms in a in the laboratory to computers, and the continuous state of motion as a result of software packages that were reached were their gaining energy and exposure to used, which constituted a revolution in the excitation. But with the advent of quantum fields of research from drugs to solar physics, humans can finally see and follow energy[19]. molecules through the various steps of chemical reactions. The difficulty was in During (2000-2010) Some DFT functions complex quantum equations, which was have different parts of dispersion apparent compared to the extreme ease correction. For example, the B97X-D with which researchers were accustomed hybrid dispersion-corrected functions are to solving classical physics equations. often used to find the , and compute DFT and TD-DFT in materials Hence the role and importance of science, geology, soil science, gyroscopic chemistry and its ability to astrophysics, protein folding. provide solutions to the thousand complex problems related to the movement of In (2013) The three researchers were particles and electrons and the electronic rewarded for developing multi-scale structure of the spectral ages in a short models of complex chemical systems The time that may not exceed a few moments were so realistic that they sometimes. The ability of this computer expected the results of traditional tests, program is to provide the program with the "noting that the three winners" laid the shape of the or its name in foundations for strong programs in the question, so the program arrives at seventies to be used to understand and accurate details about the compound in a anticipate these processes [19], [20]. very short time. Here, the great importance of these programs is highlighted, as they have been used in the field of medicine, as a result of quantum chemists and the 2. Concoctions development of computer chemistry programs, depending on quantum Computational chemistry had the greatest chemistry equations, it became possible to merit, which enabled researchers to make design various drugs and drugs and study the connection, for the first time, between them accurately, and even study their the worlds of quantum physics and effect on the human body theoretically classical motion except for the laws before thinking about actually established by Newton (classical physics), manufacturing them. Thus, we can as these physical laws were able to reach a overcome many incurable diseases. This calculation of the orbits of planets with explains the amazing and rapid extreme accuracy, but they were totally development of medicine in recent decades incapable of studying microscopic but at the present time and after rapid particles and providing researchers with progress in improving the performance of sufficient information about them. This computers, computers are no less halted the development of much important to the chemist than test tubes. experimental science at the time. Even computer software based on the Jasim, N. A. Global Scientific Journal of Chemistry 2020/ 3 (1) 22

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