Format:
Online-Ressource
Edition:
Online-Ausg. 2008 Springer eBook Collection. Chemistry and Materials Science Electronic reproduction; Available via World Wide Web
ISBN:
9781402081897
Series Statement:
Progress in theoretical chemistry and physics 17
Content:
Hybrid Methods of Molecular Modeling is a self-contained advanced review offering step by step derivation of the consistent theoretical picture of hybrid modeling methods and the thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory. Hybrid Methods of Molecular Modeling presents its material in a sequential way paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for practical developing of the robust modeling code. Historical remarks are given when it is necessary to put the current
Note:
Includes bibliographical references and index
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CONTENTS; Preface; 1 Molecular modeling: Problem formulation and wrapping contexts; 1.1 MOTIVATION AND GENERAL SETTING; 1.2 MOLECULAR POTENTIAL ENERGY: QUANTUM MECHANICALPROBLEM; 1.3 BASICS OF THE QUANTUM MECHANICAL TECHNIQUE; 1.4 ALTERNATIVE REPRESENTATIONS OF QUANTUM MECHANICS; 1.5 BASICS OF QUANTUM CHEMISTRY; 1.6 ALTERNATIVE TOOLS FOR REPRESENTING ELECTRONICSTRUCTURE; 1.7 GENERAL SCHEME FOR SEPARATINGELECTRONIC VARIABLES; References; 2 Models of molecular structure: Hybrid perspective; 2.1 AB INITIO METHODS; 2.2 PSEUDOPOTENTIAL METHODS AND VALENCEAPPROXIMATION
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2.3 HARTREE-FOCK-ROOTHAAN BASED SEMIEMPIRICALMETHODS2.4 NON-HARTREE-FOCK SEMIEMPIRICAL QUANTUM CHEMISTR; 2.5 CLASSICAL MODELS OF MOLECULAR STRUCTURE:MOLECULAR MECHANICS; 2.6 HYBRID METHODS OF MODELING COMPLEX MOLECULARSYSTEMS; References; 3 Deductive molecular mechanics: Bridging quantum and classical models of molecular structure; 3.1 MOTIVATION. MOLECULAR MECHANICS AND ADDITIVE SCHEMES. STEREOCHEMISTRY AND VSEPR THEORY; 3.2 CHARACTERISTIC FEATURES OF MOLECULAR ELECTRONIC STRUCTURE IN SLG APPROXIMATION; 3.3 DEDUCTIVE MOLECULAR MECHANICS: FAMILY OF APPROXIMATIONS; 3.4 WHAT IS DMM?
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3.5 TATO-DMM AND INTERSUBSYSTEM FRONTIER3.6 CONCLUSION; References; 4 Synthesis: Hybrid molecular models for coordination compounds; 4.1 CHARACTERISTIC FEATURES OF THE ELECTRONICSTRUCTURE OF COORDINATION COMPOUNDS; 4.2 HYBRID AND CLASSICAL MODELS OF COORDINATIONCOMPOUNDS OF NONTRANSITION METALS; 4.3 QUALITATIVE PICTURE OF BONDING IN METAL COMPLEXES; 4.4 HYBRID MODEL FOR COORDINATION COMPOUNDS; 4.5 MECHANISTIC MODEL FOR STEREOCHEMISTRYOF COMPLEXES OF NONTRANSITION ELEMENTS; 4.6 INCORPORATING D-METALS INTO MOLECULAR MECHANICS.MODELS OF SPIN-ACTIVE COMPOUNDS; References
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Conclusion. Remaining problemsReferences; Index
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Electronic reproduction; Available via World Wide Web
Additional Edition:
ISBN 9781402081880
Additional Edition:
Erscheint auch als Druck-Ausgabe Tchougréeff, Andrei L. Hybrid methods of molecular modeling [Dordrecht : Springer, 2008 ISBN 140208188X
Additional Edition:
ISBN 9781402081880
Language:
English
Subjects:
Chemistry/Pharmacy
Keywords:
Molekulardesign
DOI:
10.1007/978-1-4020-8189-7
URN:
urn:nbn:de:1111-2008091867
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