Quantum Chemical Simulation atomic-molecular processes: quantum physics free ebook download.

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Quantum Chemical Simulation atomic-molecular processes: quantum physics free ebook download

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Physics

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Author(s):	michel betts, betts, michel

Date:	2019	Format:	PDF	Language:	English	ISBN/ASIN:	B08NDH9XKS
Pages:		OCR:		Quality:		ISBN13:
Uploader:	topron	Upload Date:	3/9/2021 9:14:53 PM

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Molecular modeling, often referred to as atomistic modeling is a theoretical direction in chemistry that describes
chemical properties of substances and chemical transformations based on models, in which these properties are manifested as a result of interaction and movement particles of subatomic, atomic and molecular scales. With these particles can be electrons, nuclei, atoms, groups of atoms, or molecules.
Molecular modeling differs from quantum mechanics by which it is partially based, firstly, on what it describes, the main way, chemical phenomena  secondly, the fact that it uses not only quantum, but also classical equations. Unlike other methods modeling substances and materials (finite element method, thermodynamic modeling, etc.), basic interacting structural elements in molecular modeling are particles are not larger than individual molecules.
In addition, an important section of molecular modeling is visualization of chemical systems based on the use of modern computer algorithms and programs for the imaging of molecules, molecular surfaces and structure of materials.
At present, molecular modeling is based on several theoretical methods and approaches to predict system properties depending on interactions and movements of components its particles:
quantum chemistry - describing the interactions of atoms and molecules, and
chemical transformations by methods of quantum mechanics  molecular mechanics - a description of the interactions of atoms and molecules on
the basis of the given (empirical) classical potentials  molecular dynamics - a description of the properties of a substance and chemical
transformations by calculating, tracking and averaging motion trajectories a large ensemble of molecules or atoms. Trajectories are built based on classical equations of motion (Newton's laws) of molecules  simulation by the Monte Carlo method - a description of the properties of a substance on
based on the generation and averaging of a large number of randomly selected configurations of molecules of a liquid, solution, solid.

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