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Chemical Reactions = Basic Theory and Computing /

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Chemical Reactions/ by Antonio Laganà, Gregory A. Parker.
其他題名:	Basic Theory and Computing /
作者:	Laganà, Antonio.
其他作者:	A. Parker, Gregory.
面頁冊數:	XVI, 208 p. 61 illus., 43 illus. in color.online resource. :
Contained By:	Springer Nature eBook
標題:	Chemistry, Physical and theoretical. -
電子資源:	https://doi.org/10.1007/978-3-319-62356-6
ISBN:	9783319623566

Chemical Reactions = Basic Theory and Computing /
Laganà, Antonio.

Chemical ReactionsBasic Theory and Computing /[electronic resource] :by Antonio Laganà, Gregory A. Parker. - 1st ed. 2018. - XVI, 208 p. 61 illus., 43 illus. in color.online resource. - Theoretical Chemistry and Computational Modelling,2214-4714. - Theoretical Chemistry and Computational Modelling,.

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 forward look to Open Science -- Appendices.

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.

ISBN: 9783319623566

Standard No.: 10.1007/978-3-319-62356-6doiSubjects--Topical Terms:

557299
Chemistry, Physical and theoretical.

LC Class. No.: QD450-801

Dewey Class. No.: 541.2

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