Essentials of computational chemistry : theories and models

著者

書誌事項

Essentials of computational chemistry : theories and models

Christopher J. Cramer

John Wiley & Sons, c2002

  • : pbk

大学図書館所蔵 件 / 全10件

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注記

Includes bibliographical references and index

内容説明・目次

巻冊次

ISBN 9780471485513

内容説明

Throughout chemistry, computational techniques are becoming increasingly important. Problem solving and modelling is quickly achievable but as the power of computers increases so does the complexity of the tasks and the speed at which they are solved. A basic understanding of the theory and concepts underpinning computational chemistry is therefore essential to all chemical science students, and Essentials of Computational Chemistry: Theory and Models delivers a thorough insight in a readable and approachable manner. Accessible as a text to advanced undergraduate students as well as graduate students Emphasises the basic concepts and applications rather than theory and mathematics Firmly places the subject in context, including many examples and applications Includes coverage and examples from inorganic, organic and biological chemistry and covers quantum mechanical and classical mechanical models Includes case histories that serve as an ideal basis for classroom discussion Delivers information in a readable and approachable manner

目次

  • Preface
  • Acknowledgments
  • What are Theory, Computation and Modeling? Molecular Mechanics Simulations of Molecular Ensembles Foundations of Molecular Orbital Theory Semiempirical Implementations of Molecular Orbital Theory Ab Initio Implementations of Hartree-Fock Molecular Orbital Theory Including Electron Correlation in Molecular Orbital Theory Density Functional Theory Charge Distribution and Spectroscopic Properties Thermodynamic Properties Implicit Models for Condensed Phases Explicit Models for Condensed Phases Hybrid Quantal/Classical Models Excited Electronic States Adiabatic Reaction Dynamics Appendix A Acronym Glossary Appendix B Symmetry and Group Theory Appendix C Spin Algebra Appendix D Orbital Localization
  • Index
巻冊次

: pbk ISBN 9780471485520

内容説明

Throughout chemistry, computational techniques are becoming increasingly important. Problem solving and modelling is quickly achievable but as the power of computers increases so does the complexity of the tasks and the speed at which they are solved. A basic understanding of the theory and concepts underpinning computational chemistry is therefore essential to all chemical science students, and Essentials of Computational Chemistry: Theory and Models delivers a thorough insight in a readable and approachable manner. Accessible as a text to advanced undergraduate students as well as graduate students Emphasises the basic concepts and applications rather than theory and mathematics Firmly places the subject in context, including many examples and applications Includes coverage and examples from inorganic, organic and biological chemistry and covers quantum mechanical and classical mechanical models Includes case histories that serve as an ideal basis for classroom discussion Delivers information in a readable and approachable manner

目次

  • What are Theory, Computation and Modeling?
  • Molecular Mechanics
  • Simulations of Molecular Ensembles
  • Foundations of Molecular Orbital Theory
  • Semiempirical Implementations of Molecular Orbital Theory
  • Ab Initio Implementations of Hartree-Fock Molecular Orbital Theory
  • Including Electron Correlation in Molecular Orbital Theory
  • Density Functional Theory
  • Charge Distribution and Spectroscopic Properties
  • Thermodynamic Properties
  • Implicit Models for Condensed Phases
  • Explicit Models for Condensed Phases
  • Hybrid Quantal/Classical Models
  • Excited Electronic States
  • Adiabatic Reaction Dynamics
  • Appendix A Acronym Glossary
  • Appendix B Symmetry and Group Theory
  • Appendix C Spin Algebra
  • Appendix D Orbital Localization

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