EVALUATION OF CHEMICAL-QUANTITY METHODS FOR THE PREDICTION OF ELECTRONIC AND STRUCTURAL PROPERTIES
DOI:
https://doi.org/10.22481/exon.v10i2.20479Keywords:
Computational Chemistry, Non-Covalent Interactions, Enthalpy of Reaction and Formation, Semiempirical Quantum Methods, Methods, Methods ab initio, DFTAbstract
The development of computational chemistry occurred mainly in the last 40-50 years in parallel with the development of computers. Given the size assumed by computational chemistry in the present day, it is quite common the occurrence of works in which the theory complements the experiment. In this way, the theory ends up providing valuable information for the understanding of complicated phenomena to be explained only on the basis of observation. Due to the vastness of existing levels of theory, this review article aims to present, describe and discuss the application of different types of computational methods to study the most varied problems related to chemistry. In the article, a very brief description is given about the different levels of theory, presenting, when necessary, the basic equations that are pertinent to their understanding. Through an updated bibliographic survey, it is possible to obtain important information about which methods to use in certain situations. Among the data that will be discussed, emphasis is given on enthalpy of formation and isomerization of covalently bound system or non-covalent interactions.
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