Computational Quantum Chemistry

Molecular Structure and Properties in Silico
Erscheinungsjahr 2013
ISBN: 978-1-84973-608-4
Verlag: RSC Publishing

Buch, Englisch, 292 Seiten, Format (B × H): 161 mm x 242 mm, Gewicht: 635 g

Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.

Autoren/Hrsg.

Mcdouall, Joseph J W

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie

Inhaltsverzeichnis

Computational Quantum Chemistry;

Computational Electronic Structure Theory: The Computation of Molecular Properties: Understanding Molecular Wavefunctions, Orbitals and Densities: Relativistic Effects and Electronic Structure Theory: Subject Index;