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Computational Chemistry 2nd ed. 2011 [Kõva köide]

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  • Formaat: Hardback, 680 pages, kõrgus x laius: 235x155 mm, kaal: 1293 g, biography
  • Ilmumisaeg: 10-Nov-2010
  • Kirjastus: Springer
  • ISBN-10: 9048138604
  • ISBN-13: 9789048138609
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Computational Chemistry 2nd ed. 2011Suurem pilt
  • Formaat: Hardback, 680 pages, kõrgus x laius: 235x155 mm, kaal: 1293 g, biography
  • Ilmumisaeg: 10-Nov-2010
  • Kirjastus: Springer
  • ISBN-10: 9048138604
  • ISBN-13: 9789048138609
Teised raamatud teemal:
Püsilink: https://www.kriso.ee/db/9789048138609.html
Märksõnad:
This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment.The following concepts are illustrated and their possibilities and limitations are given:- potential energy surfaces;- simple and extended Hueckel methods;- ab initio, AM1 and related semiempirical methods;- density functional theory (DFT).Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

This is the first textbook on Computational Chemistry to genuinely cover the basics. This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computational chemistry.

Arvustused

From the reviews of the second edition: "The purpose of this volume ... is to teach the basic concepts and methods of computational chemistry. ... Lewars ... has provided programs and sufficient information on background and theory for advanced students and scientists to use the programs effectively. ... Literature references are clear, extensive, appropriate, and current, making the volume an excellent research source. ... changes and additions in this edition make it a superior textbook and resource for libraries supporting chemistry and physics programs. Summing Up: Highly recommended. Upper-division undergraduates through professionals/practitioners." (D. A. Johnson, Choice, Vol. 48 (10), June, 2011) "There are many textbooks and monographs devoted to computational chemistry but ... Lewars' is unique. In addition to the principles of computational chemistry, there is a real attempt to provide an insight into the 'nuts and bolts' of how various models work. ... will appeal to the fledgling computational chemistry PhD student, the lecturer designing a course, and to the experienced researcher who wishes to do their own calculations and wants to understand more about what is going on inside the 'black box'." (Rob Deeth, Chemistry World, October, 2011) "This text offers a vast and insightful overview for beginner and expert ... . the book is concise and easy to understand, with example solutions and diagrams used effectively to support explanations. The author does an outstanding job of balancing theoretical background with practical application to keep the text engaging and relevant. ... This is an excellent introduction and reference book for anyone with an interest in the subject." (The Times Higher Education, November, 2011)

1 An Outline of What Computational Chemistry Is All About
1(8)
1.1 What You Can Do with Computational Chemistry
1(1)
1.2 The Tools of Computational Chemistry
2(1)
1.3 Putting It All Together
3(1)
1.4 The Philosophy of Computational Chemistry
4(1)
1.5 Summary
5(1)
References
5(1)
Easier Questions
6(1)
Harder Questions
7(2)
2 The Concept of the Potential Energy Surface
9(36)
2.1 Perspective
9(4)
2.2 Stationary Points
13(8)
2.3 The Born-Oppenheimer Approximation
21(2)
2.4 Geometry Optimization
23(7)
2.5 Stationary Points and Normal-Mode Vibrations - Zero Point Energy
30(6)
2.6 Symmetry
36(3)
2.7 Summary
39(1)
References
40(2)
Easier Questions
42(1)
Harder Questions
42(3)
3 Molecular Mechanics
45(40)
3.1 Perspective
45(3)
3.2 The Basic Principles of Molecular Mechanics
48(12)
3.2.1 Developing a Forcefield
48(5)
3.2.2 Parameterizing a Forcefield
53(4)
3.2.3 A Calculation Using Our Forcefield
57(3)
3.3 Examples of the Use of Molecular Mechanics
60(7)
3.3.1 To Obtain Reasonable Input Geometries for Lengthier (Ab Initio, Semiempirical or Density Functional) Kinds of Calculations
61(3)
3.3.2 To Obtain Good Geometries (and Perhaps Energies) for Small- to Medium-Sized Molecules
64(1)
3.3.3 To Calculate the Geometries and Energies of Very Large Molecules, Usually Polymeric Biomolecules (Proteins and Nucleic Acids)
65(1)
3.3.4 To Generate the Potential Energy Function Under Which Molecules Move, for Molecular Dynamics or Monte Carlo Calculations
65(1)
3.3.5 As a (Usually Quick) Guide to the Feasibility of, or Likely Outcome of, Reactions in Organic Synthesis
66(1)
3.4 Geometries Calculated by MM
67(5)
3.5 Frequencies and Vibrational Spectra Calculated by MM
72(1)
3.6 Strengths and Weaknesses of Molecular Mechanics
73(5)
3.6.1 Strengths
73(1)
3.6.2 Weaknesses
74(4)
3.7 Summary
78(1)
References
79(3)
Easier Questions
82(1)
Harder Questions
82(3)
4 Introduction to Quantum Mechanics in Computational Chemistry
85(90)
4.1 Perspective
85(2)
4.2 The Development of Quantum Mechanics. The Schrodinger Equation
87(15)
4.2.1 The Origins of Quantum Theory: Blackbody Radiation and the Photoelectric Effect
87(4)
4.2.2 Radioactivity
91(1)
4.2.3 Relativity
91(1)
4.2.4 The Nuclear Atom
92(2)
4.2.5 The Bohr Atom
94(2)
4.2.6 The Wave Mechanical Atom and the Schrodinger Equation
96(6)
4.3 The Application of the Schrodinger Equation to Chemistry by Huckel
102(50)
4.3.1 Introduction
102(1)
4.3.2 Hybridization
103(5)
4.3.3 Matrices and Determinants
108(10)
4.3.4 The Simple Huckel Method - Theory
118(15)
4.3.5 The Simple Huckel Method - Applications
133(11)
4.3.6 Strengths and Weaknesses of the Simple Huckel Method
144(2)
4.3.7 The Determinant Method of Calculating the Huckel c's and Energy Levels
146(6)
4.4 The Extended Huckel Method
152(13)
4.4.1 Theory
152(8)
4.4.2 An Illustration of the EHM: the Protonated Helium Molecule
160(3)
4.4.3 The Extended Huckel Method - Applications
163(1)
4.4.4 Strengths and Weaknesses of the Extended Huckel Method
164(1)
4.5 Summary
165(3)
References
168(4)
Easier Questions
172(1)
Harder Questions
172(3)
5 Ab initio Calculations
175(216)
5.1 Perspective
175(1)
5.2 The Basic Principles of the Ab initio Method
176(56)
5.2.1 Preliminaries
176(1)
5.2.2 The Hartree SCF Method
177(4)
5.2.3 The Hartree-Fock Equations
181(51)
5.3 Basis Sets
232(23)
5.3.1 Introduction
232(1)
5.3.2 Gaussian Functions; Basis Set Preliminaries; Direct SCF
233(5)
5.3.3 Types of Basis Sets and Their Uses
238(17)
5.4 Post-Hartree-Fock Calculations: Electron Correlation
255(26)
5.4.1 Electron Correlation
255(6)
5.4.2 The Møller-Plesset Approach to Electron Correlation
261(8)
5.4.3 The Configuration Interaction Approach to Electron Correlation - The Coupled Cluster Method
269(12)
5.5 Applications of the Ab initio Method
281(91)
5.5.1 Geometries
281(10)
5.5.2 Energies
291(41)
5.5.3 Frequencies and Vibrational Spectra
332(5)
5.5.4 Properties Arising from Electron Distribution: Dipole Moments, Charges, Bond Orders, Electrostatic Potentials, Atoms-in-Molecules (AIM)
337(22)
5.5.5 Miscellaneous Properties - UV and NMR Spectra, Ionization Energies, and Electron Affinities
359(5)
5.5.6 Visualization
364(8)
5.6 Strengths and Weaknesses of Ab initio Calculations
372(1)
5.6.1 Strengths
372(1)
5.6.2 Weaknesses
372(1)
5.7 Summary
373(1)
References
373(15)
Easier Questions
388(1)
Harder Questions
389(2)
6 Semiempirical Calculations
391(54)
6.1 Perspective
391(2)
6.2 The Basic Principles of SCF Semiempirical Methods
393(19)
6.2.1 Preliminaries
393(3)
6.2.2 The Pariser-Parr-Pople (PPP) Method
396(2)
6.2.3 The Complete Neglect of Differential Overlap (CNDO) Method
398(1)
6.2.4 The Intermediate Neglect of Differential Overlap (INDO) Method
399(1)
6.2.5 The Neglect of Diatomic Differential Overlap (NDDO) Methods
400(12)
6.3 Applications of Semiempirical Methods
412(24)
6.3.1 Geometries
412(7)
6.3.2 Energies
419(4)
6.3.3 Frequencies and Vibrational Spectra
423(3)
6.3.4 Properties Arising from Electron Distribution: Dipole Moments, Charges, Bond Orders
426(5)
6.3.5 Miscellaneous Properties - UV Spectra, Ionization Energies, and Electron Affinities
431(3)
6.3.6 Visualization
434(1)
6.3.7 Some General Remarks
435(1)
6.4 Strengths and Weaknesses of Semiempirical Methods
436(1)
6.4.1 Strengths
436(1)
6.4.2 Weaknesses
436(1)
6.5 Summary
437(1)
References
438(5)
Easier Questions
443(1)
Harder Questions
443(2)
7 Density Functional Calculations
445(76)
7.1 Perspective
445(2)
7.2 The Basic Principles of Density Functional Theory
447(20)
7.2.1 Preliminaries
447(1)
7.2.2 Forerunners to Current DFT Methods
448(1)
7.2.3 Current DFT Methods: The Kohn-Sham Approach
449(18)
7.3 Applications of Density Functional Theory
467(42)
7.3.1 Geometries
468(9)
7.3.2 Energies
477(7)
7.3.3 Frequencies and Vibrational Spectra
484(3)
7.3.4 Properties Arising from Electron Distribution - Dipole Moments, Charges, Bond Orders, Atoms-in-Molecules
487(4)
7.3.5 Miscellaneous Properties - UV and NMR Spectra, Ionization Energies and Electron Affinities, Electronegativity, Hardness, Softness and the Fukui Function
491(18)
7.3.6 Visualization
509(1)
7.4 Strengths and Weaknesses of DFT
509(1)
7.4.1 Strengths
509(1)
7.4.2 Weaknesses
510(1)
7.5 Summary
510(2)
References
512(6)
Easier Questions
518(1)
Harder Questions
518(3)
8 Some "Special" Topics: Solvation, Singlet Diradicals, A Note on Heavy Atoms and Transition Metals
521(40)
8.1 Solvation
521(14)
8.1.1 Perspective
522(1)
8.1.2 Ways of Treating Solvation
522(13)
8.2 Singlet Diradicals
535(12)
8.2.1 Perspective
535(1)
8.2.2 Problems with Singlet Diradicals and Model Chemistries
535(2)
8.2.3 (1) Singlet Diradicals: Beyond Model Chemistries. (2) Complete Active Space Calculations (CAS)
537(10)
8.3 A Note on Heavy Atoms and Transition Metals
547(5)
8.3.1 Perspective
547(1)
8.3.2 Heavy Atoms and Relativistic Corrections
548(1)
8.3.3 Some Heavy Atom Calculations
549(1)
8.3.4 Transition Metals
550(2)
8.4 Summary
552(1)
References
553(5)
Solvation
558(1)
Easier Questions
558(1)
Harder Questions
558(1)
Singlet Diradicals
558(1)
Easier Questions
558(1)
Harder Questions
559(1)
Heavy Atoms and Transition Metals
559(2)
Easier Questions
559(1)
Harder Questions
560(1)
9 Selected Literature Highlights, Books, Websites, Software and Hardware
561(24)
9.1 From the Literature
561(11)
9.1.1 Molecules
561(5)
9.1.2 Mechanisms
566(2)
9.1.3 Concepts
568(4)
9.2 To the Literature
572(5)
9.2.1 Books
572(4)
9.2.2 Websites for Computational Chemistry in General
576(1)
9.3 Software and Hardware
577(5)
9.3.1 Software
577(4)
9.3.2 Hardware
581(1)
9.3.3 Postscript
582(1)
References
582(3)
Answers 585(70)
Index 655
Prof. Dr. E.G. Lewars Errol G. Lewars obtained his Ph.D. with Peter Yates at the University of Toronto, synthesizing "unnatural products", then worked with R. B. Woodward at Harvard on vitamin B12, and with J. F. King at the University of Western Ontario on organosulfur compounds. He is currently Professor of Chemistry at Trent University, Peterborough, Ontario, Canada. The development of methods which provided a realistic assessment of the properties of unknown compounds induced him to move into computational chemistry. His work "Computational Chemistry. An Introduction to the Theory and Applications of Molecular and Quantum Mechanics" (published by Kluwer, 2003) was named as CHOICE magazine's "Outstanding Academic Title" of 2004.