Theoretical Chemistry for Chemists

Everything the 21th Century Chemist Should Know about Theoretical Chemistry
GRIN Verlag
  • 1. Auflage
  • |
  • erschienen am 12. Januar 2018
  • |
  • 125 Seiten
E-Book | PDF ohne DRM | Systemvoraussetzungen
978-3-668-61092-7 (ISBN)
Document from the year 2016 in the subject Chemistry - Physical and Theoretical Chemistry, University of Duisburg-Essen, language: English, abstract: This is a book for all chemists who don't want to become theoretical chemists, but who want to understand user articles and presentations with theoretical concepts included and who want to use theoretical chemistry for there own projects. It gives an overview about: Hartree Fock Theory, Post-Hartree-Fock-Methods, Density-Functional-Theory, Solid-State-Physics, Force-Field Methods and Molecular Dynamics. Everything the chemist of the 21th century should know about Theoretical Chemistry, to be able to read articles with a satisfying yield of new informations, to be able to effectively talk to and work with theoretical chemists and to plan own calculations. The author offers an overview about Post-Hartree-Fock-Methods (Coupled Cluster (incl. Example for Application of Perturbation-Theory), Full CI, explicitly correlated methods) Density-Functional-Theory (Basic Equations, reason of lower computational cost, important Types of Functionals (LSD-Functionals, GGA-Functionals, Hybrid-Functionals)), Important points in searching the right method), Force-Field-methods (Basic Theory, Basic Equations, practical tips as tool in quantum-chemical Calculations), theoretical Solid-State Physics (differences to quantum chemical equations, special behavior of solid-state-systems, atomic groups with single-particle-behavior - like phonons, polarons, ...), the role of special techniques (Perturbation Theory, Group Theory) and shows connections of those techniques to molecular dynamics. For that he shows all necessary mathematics and derivations, when they are needed but just as deep as necessary. Not with the target to make the reader a theoretician. In front of the derivative part he commits his pictorial imagination of Hilbert-space, basis set, and quantum-chemical-calculations.

Dateiformat: PDF
Kopierschutz: ohne DRM (Digital Rights Management)


Computer (Windows; MacOS X; Linux): Verwenden Sie zum Lesen die kostenlose Software Adobe Reader, Adobe Digital Editions oder einen anderen PDF-Viewer Ihrer Wahl (siehe E-Book Hilfe).

Tablet/Smartphone (Android; iOS): Installieren Sie die kostenlose App Adobe Digital Editions oder eine andere Lese-App für E-Books (siehe E-Book Hilfe).

E-Book-Reader: Bookeen, Kobo, Pocketbook, Sony, Tolino u.v.a.m. (nur bedingt: Kindle)

Das Dateiformat PDF zeigt auf jeder Hardware eine Buchseite stets identisch an. Daher ist eine PDF auch für ein komplexes Layout geeignet, wie es bei Lehr- und Fachbüchern verwendet wird (Bilder, Tabellen, Spalten, Fußnoten). Bei kleinen Displays von E-Readern oder Smartphones sind PDF leider eher nervig, weil zu viel Scrollen notwendig ist. Ein Kopierschutz bzw. Digital Rights Management wird bei diesem E-Book nicht eingesetzt.

Weitere Informationen finden Sie in unserer E-Book Hilfe.

Download (sofort verfügbar)

7,99 €
inkl. 19% MwSt.
Download / Einzel-Lizenz
PDF ohne DRM
siehe Systemvoraussetzungen
E-Book bestellen