Modelling molecular structures

著者

• Hinchliffe, Alan

書誌事項

Modelling molecular structures

Alan Hinchliffe

（Wiley tutorial series in theoretical chemistry）

John Wiley & Sons, 1997

注記

"Reprinted with corrections, June 1997"

Includes bibliographical references and index

内容説明・目次

内容説明

Molecular modelling has come a long way since the days of plastic atoms, mechanical springs and green tubing. This study guides the reader through the maze of computer modelling. It provides an up-to-date treatment of the subject, discussing molecular mechanics, empirical, semi-empirical and Ab Initio methods. Numerous worked examples and illustrations are included.

目次

Prerequisites. Molecular Mechanics. The Hydrogen Molecule-Ion and Potential Energy Surfaces. The Hydrogen Molecule. The Electron Density. Self Consistent Fields. H?ckel 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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詳細情報

• NII書誌ID(NCID): BA33761560
• ISBN:
  • 0471959219
• LCCN: 95017385
• 出版国コード: us
• タイトル言語コード: eng
• 本文言語コード: eng
• 出版地: New York
• ページ数/冊数: xv, 256 p.
• 大きさ: 25 cm
• 分類:
  • LCC : QD480
  • DC20 : 541.2/2/0113536
• 件名:
  • LCSH : Molecules -- Models -- Data processing
• 親書誌ID:
  • BA23538574