Antonio Lagana; Gregory A. Parker Chemical Reactions 9783319872995

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Автор: Antonio Lagana; Gregory A. Parker (Антонио Лагано)
Название: Chemical Reactions
Перевод названия: Антонио Лагано: Химические реакции
ISBN: 9783319872995
Издательство: Springer
Классификация:

Управление в конкретных областях

Неорганическая химия

Физическая химия

Квантовая и теоретическая химия

ISBN-10: 3319872990
Обложка/Формат: Soft cover
Страницы: 208
Вес: 0.47 кг.
Дата издания: 2019
Серия: Theoretical Chemistry and Computational Modelling
Язык: English
Издание: Softcover reprint of
Иллюстрации: 43 illustrations, color; 18 illustrations, black and white; xvi, 208 p. 61 illus., 43 illus. in color.
Размер: 235 x 155
Читательская аудитория: Professional & vocational
Ключевые слова: Theoretical and Computational Chemistry
Основная тема: Chemistry
Подзаголовок: Basic Theory and Computing
Ссылка на Издательство: Link
Рейтинг:
Поставляется из: Германии
Описание: 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.

Дополнительное описание: From the phenomenology of chemical reactions to the study of two body collisions.- A quantum approach to the two body problem.- Ab initio electronic structure for few body systems.- The treatment of few body reactions.- Complex reactive applications: a fo

Chemical Reactions, Antonio Lagana; Gregory A. Parker