Modelling molecular structures

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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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Title Statements

Full title :Modelling molecular structures / Alan Hinchliffe.

Summary

Edition Statements

Publication Date:©1996.

Publication Statements

Publisher(s):Wiley
Place of Publication:New York
Language:eng
Publication Date:©1996.

The Physical Object

Description:xv, 256 pages : : illustrations ; : 25 cm.

Edition Identifiers

ISBN:0471959219, 9780471959212, 0471959235, 9780471959236
oclc:ocm32469170
LC Classification:QD480
Dewey Decimal:541.2/2/0113536

Prerequisites -- 1. Molecular mechanics -- 2. The hydrogen molecule-ion and potential energy surfaces -- 3. The hydrogen molecule -- 4. The electron density -- 5. Self consistent fields -- 6. Hückel theory -- 7. Differential overlap models -- 8. Atomic orbital choice -- 9. An Ab Initio package -- GAUSSIAN92 -- 10. Electron correlation -- 11. The Xx model -- 12. Potential energy surfaces -- 13. Primary properties -- 14. Induced properties -- 15. Half a dozen applications.

Subjects

35.11 quantum chemistry, chemical bonds Chemical structure Chemische structuur Computersimulaties modellen moleculaire structuur Molecular Conformation moleculen molecules Molécules -- Modèles Molecules -- Models organic chemistry Organic compounds Organische Chemie Organische verbindingen Structure moléculaire -- Modèles mathém…