Chemical Reactions - Basic Theory and Computing.pdf

Chemical Reactions - Basic Theory and Computing PDF

Antonio Lagana

This graduate textbook, written by experienced lecturers, features the study and computation of efficient reactive processes. The text begins with the problem of determining the chemical reaction properties by first decomposing complex processes into their elementary components. Next, the problem of two colliding mass points is investigated and relationships between initial conditions and collision outcomes are discussed. The failure of classical approaches to match experimental information is discussed and a quantum formulation of the calculation of the properties of two colliding bodies is provided. The authors go onto describe how the formalism is extended to structured collision partners by discussing the methods used to compute the electronic structure of polyelectronic reactants and products and the formalism of atom diatom reactions. Additionally, the relationships between the features of the potential energy surface and the outcomes of the reactive dynamics, are discussed. Methods for computing quantum, classical, and semi-classical reactive probabilities based on the already discussed concepts and tools are also featured and the resulting main typical reactive behaviors are analyzed. Finally, the possibility of composing the computational tools and technologies needed to tackle more complex simulations as well as the various competences and distributed computing infrastructure needed for developing synergistic approaches to innovation are presented.

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3.93 MB Taille du fichier
9783319623559 ISBN
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Chemical Reactions - Basic Theory and Computing.pdf

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Notes actuelles

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Sofya Voigtuh

Computational chemistry is also used to study the fundamental properties of atoms, molecules, and chemical reactions, using quantum mechanics and thermodynamics. Computational chemists use mathematical algorithms, statistics, and large databases to integrate chemical theory and modeling with experimental observations. Some computational chemists create models and simulations of physical Chemical Reactions and Equations Class 10 Notes …

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Mattio Müllers

02/02/2017 · Collision Theory Model, Rates of Reaction, Activation Energy, Arrhenius Equation - Chemical Kinetics - Duration: 10:45. The Organic Chemistry Tutor 53,800 views 10:45

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Noels Schulzen

Prediction of organic homolytic bond dissociation ... A short review of chemical reaction database systems, computer-aided synthesis design, reaction prediction and synthetic feasibility. Mol. Inf. 33 , 469–476 (2014).

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Jason Leghmann

Courses. Take a guided, problem-solving based approach to learning Chemistry. These compilations provide unique perspectives and applications you won't find anywhere else. Collision Theory - YouTube

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Jessica Kolhmann

A chemical reaction is a chemical change which forms new substances. A chemical reaction may be represented by a chemical equation, which indicates the number and type of each atom, as well as their organization into molecules or ions.A chemical equation uses the element symbols as shorthand notation for the elements, with arrows to indicate the direction of the reaction. Fundamentals of the Quantum Theory of Chemical …