This up-to-date treatment of molecular modelling uses a large number of examples to discuss the methods currently in use. The text shows how computer modelling can be applied to molecules in DNA chains, molecules in polymers, single molecules in the gas phase, and interactions between molecules.
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Prerequisites. Molecular Mechanics. The Hydrogen Molecule-Ion and Potential Energy Surfaces. The Hydrogen Molecule. The Electron Density. Self Consistent Fields. Hackel Theory. Differential Overlap Models. Atomic Orbital Choice. An Ab Initio Package - Gaussian92. Electron Correlation. The Xalpha Model. Potential Energy Surfaces. Primary Properties. Induced Properties. Half a Dozen Applications. References. Index.
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Produktdetaljer

ISBN
9780471959236
Publisert
1995-12-14
Utgiver
Vendor
John Wiley & Sons Ltd
Vekt
610 gr
Høyde
245 mm
Bredde
187 mm
Aldersnivå
UU, UP, 05
Språk
Product language
Engelsk
Format
Product format
Heftet
Antall sider
272

Forfatter