Molecular electronic structure calculations have assumed increasing importance in a wide range of research fields. Applications abound in fields as diverse as molecular electronics and pharmacology, radioastronomy and organic synthesis. The vast majority of contemporary molecular electronic structure studies are performed within the framework of non-relativistic quantum mechanics. However, recent years have seen a growing recognition of the importance of relativistic effects in molecules, especially in systems containing heavy atoms. This has fuelled the development of methods for relativistic molecular electronic structure studies. This book describes the essential theoretical and computational apparatus for a relativistic quantum chemistry.
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Many molecular electronic structure studies are performed within non-relativistic quantum mechanics, although there has been a recognition of the importance of relativistic effects of molecules. This work descibes theoretical and computational apparatus for a relativistic quantum chemisty.
Les mer
Molecular quantum mechanics; the special theory of relativity; relativistic effects in atoms and molecules; the Dirac equation and relativistic hamiltonians; the algebraic approximation; independent electron models; electron correlation.
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Produktdetaljer

ISBN
9789810224448
Publisert
2002-01-20
Utgiver
Vendor
World Scientific Publishing Co Pte Ltd
Aldersnivå
05, 06, UU, UP, P
Språk
Product language
Engelsk
Format
Product format
Innbundet
Antall sider
250

Forfatter