AB initio calculation of the structures and properties of molecules
著者
書誌事項
AB initio calculation of the structures and properties of molecules
（Studies in physical and theoretical chemistry, v. 58）
Elsevier, 1988
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注記
Includes index
内容説明・目次
内容説明
This book is intended as a guide to the ab initio calculation of molecular structure and properties. It provides the necessary working information to enable the non-specialist to use and understand electronic structure methods and related computing technology, despite the high level of sophistication of quantum chemical methods. The initial chapters define and outline theoretical concepts, methods and computational approaches. Descriptive information and definitions of the terminology are given first; more detailed and mathematical explanations follow. These first chapters thus provide the background information needed to use the extensive literature of ab initio electronic structure theory. The next chapter first provides an overview of the technical issues relating to molecular properties, and then gives a rather detailed but general development. The latter part of this chapter is mainly intended for those first encountering the methodologies of properties determination and intending to pursue further developments. The other chapters provide reviews of calculations in the literature and assessments of factors influencing accuracy.
目次
1. Computational and Theoretical Tools for Molecular Structure. 2. Potential Energy and Property Surfaces. 3. Electronic Structure Methods for Potential Energy Surfaces. 4. Calculation of Molecular Structure. 5. Derivative Electronic Structure Methods and Molecular Properties. 6. Molecular Vibrations. 7. Electrical Properties. 8. Magnetic Properties. 9. Local Approaches and New Frontiers. Cited Literature. Author List. Subject Index.
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