Computational Chemistry – Introduction to the Theory and Applications of Molecular and Quantum Mechanics by Lewars

Book Description:
This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as ‘harder questions’ for those ready to be tested in greater depth – this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book.
Title: Computational Chemistry – Introduction to the Theory and Applications of Molecular and Quantum Mechanics
Editor: Errol G. Lewars
Edition: 3rd
Publisher: Springer Publications
Length: 739 pages
Size: 13.7 MB
Language: English

Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics

Author(s): Errol G. Lewars (auth.)

Publisher: Springer International Publishing, Year: 2016

ISBN: 978-3-319-30914-9

 

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[PDF] Computational Chemistry – Introduction to the Theory and Applications of Molecular and Quantum Mechanics by Lewars Table Of Contents

Front Matter….Pages i-xvi
An Outline of What Computational Chemistry Is All About….Pages 1-8
The Concept of the Potential Energy Surface….Pages 9-49
Molecular Mechanics….Pages 51-99
Introduction to Quantum Mechanics in Computational Chemistry….Pages 101-191
Ab initio Calculations….Pages 193-419
Semiempirical Calculations….Pages 421-482
Density Functional Calculations….Pages 483-563
Some “Special” Topics: (Section 8.1) Solvation, (Section 8.2) Singlet Diradicals, (Section 8.3) A Note on Heavy Atoms and Transition Metals….Pages 565-612
Selected Literature Highlights, Books, Websites, Software and Hardware….Pages 613-643
Back Matter….Pages 645-728


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