Modelling molecular structures

Modelling molecular structures

by Hinchliffe, A.

Type Book
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Molecular mechanics. Dynamics. The hydrogen molecule ion. The hydrogen molecule. The electron density. The hartree-fock model. The huckel model. Neglect of differential overlap models. Basics sets. Ab initio packages. Electron correlation. Slater's Xa Model. Density functional theory. Potential energy surfaces. Dealing with solvent. Primary properties and their derivates. Induced properties. Miscellany.

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Title Statements

  • Full title :Modelling molecular structures.

Summary

Molecular mechanics. Dynamics. The hydrogen molecule ion. The hydrogen molecule. The electron density. The hartree-fock model. The huckel model. Neglect of differential overlap models. Basics sets. Ab initio packages. Electron correlation. Slater's Xa Model. Density functional theory. Potential energy surfaces. Dealing with solvent. Primary properties and their derivates. Induced properties. Miscellany.

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Edition Statements

  • Publication Date:2000.
  • Edition:2. ed

Publication Statements

  • Publisher(s):John Wiley
  • Place of Publication:Chichester
  • Language:eng
  • Publication Date:2000.

The Physical Object

  • Description:336 p.

Edition Identifiers

  • ISBN:047148993X, 9780471489931
  • oclc:ocn693445542
  • Dewey Decimal:541.22011

Subjects

Estrutura molecular (Química teórica) Modelagem Moléculas (Química teórica) Simulação

Writers

Hinchliffe, A.

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