Introduction to computational chemistry /
Jensen, Frank
Introduction to computational chemistry / Frank Jensen. - Third edition. - Chichester West Sussex, UK ; Hoboken, NJ : John Wiley & Sons, Ltd., c2017 - xxii, 638 pages ; 25 cm
Includes index.
Introduction -- Force field methods -- Hartree-fock theory -- Electron correlation methods -- Basic sets -- Density functional methods
-- Semi-empirical methods -- Valance bond methods -- Relativistic methods -- Wave function analysis -- Molecular properties -- Illustrating the concepts -- Optimization techniques -- Statistical mechanics and transition state theory -- Simulation techniques --
Qualitative theories -- Mathematical methods -- Statistics and QSAR -- Concluding remarks -- Appendix A Notation -- Appendix B The Variational Principle -- The Hohenberg Kohn Theorems -- The Adiabatic Connection Formula -- Reference -- Appendix C Atomic Units -- Appendix D Matrix Construction -- Appendix E First and Second Quantization -- References.
"Following on from the success of the second edition, introduction to computational chemistry, third edition, provides an updated account of the fundamental principle underlying different methods, ranging from classical to sophisticated quantum models. Subjects covered include molecular structures and energetics, molecular properties, dynamic aspects, relative methods and qualitative models. An accessible introduction to the field, covering theory and practical aspects, this classic text is an invaluable guide for advance undergraduates and graduate students entering the field of computational chemistry, as well as for professional researchers using computational methods as a tool for interpretations and designing new experiments and compounds."--Back cover
9781118825990
2016039772
Chemistry, Physical and theoretical--Data processing
Chemistry, Physical and theoretical--Mathematics
QD455.3 / E4J45 2017
Introduction to computational chemistry / Frank Jensen. - Third edition. - Chichester West Sussex, UK ; Hoboken, NJ : John Wiley & Sons, Ltd., c2017 - xxii, 638 pages ; 25 cm
Includes index.
Introduction -- Force field methods -- Hartree-fock theory -- Electron correlation methods -- Basic sets -- Density functional methods
-- Semi-empirical methods -- Valance bond methods -- Relativistic methods -- Wave function analysis -- Molecular properties -- Illustrating the concepts -- Optimization techniques -- Statistical mechanics and transition state theory -- Simulation techniques --
Qualitative theories -- Mathematical methods -- Statistics and QSAR -- Concluding remarks -- Appendix A Notation -- Appendix B The Variational Principle -- The Hohenberg Kohn Theorems -- The Adiabatic Connection Formula -- Reference -- Appendix C Atomic Units -- Appendix D Matrix Construction -- Appendix E First and Second Quantization -- References.
"Following on from the success of the second edition, introduction to computational chemistry, third edition, provides an updated account of the fundamental principle underlying different methods, ranging from classical to sophisticated quantum models. Subjects covered include molecular structures and energetics, molecular properties, dynamic aspects, relative methods and qualitative models. An accessible introduction to the field, covering theory and practical aspects, this classic text is an invaluable guide for advance undergraduates and graduate students entering the field of computational chemistry, as well as for professional researchers using computational methods as a tool for interpretations and designing new experiments and compounds."--Back cover
9781118825990
2016039772
Chemistry, Physical and theoretical--Data processing
Chemistry, Physical and theoretical--Mathematics
QD455.3 / E4J45 2017