Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics (3rd Edition)

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Download Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics (3rd Edition) written by Errol G. Lewars in PDF format. This book is under the category Chemistry and bearing the isbn/isbn13 number 3319309145/9783319309149. You may reffer the table below for additional details of the book.

SKU: 6236c78e73f5 Category: Tag:

Specifications

book-author

Errol G. Lewars

publisher

Springer; 3rd edition

file-type

PDF

pages

728 pages

language

English

asin

B01M0UER2K

isbn10

3319309145

isbn13

9783319309149


Book Description

Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics 3rd edition (PDF) is a successful text-reference ebook that covers computational chemistry. It features changes to the presentation of key concepts and includes new and revised 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 etextbooks 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 books on computational chemistry; this one is (as in its previous editions) a unique etextbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only ebook 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; students and as a reference book.

 

Additional information

book-author

Errol G. Lewars

publisher

Springer; 3rd edition

file-type

PDF

pages

728 pages

language

English

asin

B01M0UER2K

isbn10

3319309145

isbn13

9783319309149

Table of contents


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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