نوع مقاله: تالیفی
نویسندگان
1 گروه مهندسی شیمی و پلیمر دانشکده فنی مهندسی، واحد تهران مرکزی، دانشگاه آزاد اسلامی، تهران، ایران.
2 عضو هیئت علمی پژوهشگاه پلیمر و پتروشیمی ایران
چکیده
کلیدواژهها
موضوعات
عنوان مقاله [English]
نویسندگان [English]
Computational chemistry is a branch of chemistry which uses computer simulation
to assist in solving chemical problems. In this technique, the methods of theoretical
chemistry, incorporated into efficient computer programs, are used in order to calculate
the structures and properties of molecules. Examples of such properties are structural
parameters, (interaction) energies, electronic charge distributions, dipoles and higher
multiple moments and vibrational frequencies. Computational chemistry methods range
from highly accurate to very approximate methods which mainly include Ab initio and
semi-empirical methods. Ab initio methods are based entirely on quantum mechanics and
basic physical constants. Other methods are called empirical or semi-empirical, because
they employ additional empirical parameters. While computational results normally
complement the information obtained by chemical experiments, it can in some cases
predict infeasible and undone chemical reactions. Due to the importance of computational
chemistry in solving and predicting chemical reactions, especially catalytic reactions, this
article is dedicated to this issue. First, the computational chemistry software and methods
will be described in brief. Then, the application of computational chemistry in polymers
is reviewed with special focus on Ziegler-Natta catalytic olefin polymerization reactions.
کلیدواژهها [English]
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