The basics of theoretical and computational chemistry:
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| Main Authors: | , , |
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| Format: | Book |
| Language: | English |
| Published: |
Weinheim
WILEY-VCH
2007
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| Subjects: | |
| Online Access: | Inhaltstext Inhaltsverzeichnis |
| Physical Description: | IX, 183 S. Ill., graph. Darst. 240 mm x 170 mm |
| ISBN: | 9783527317738 3527317732 |
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Record in the Search Index
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Contents
Prefece IX
1 Introduction 1
1.1 Theory and Models Interpretation of Experimental Data I
1.2 The Notation 3
1.3 Vector Space V and Function Space F" 5
The Scalar Product 5
1.4 Linear Transformation Change of Basis 6
1.5 Normalisation and Orthogonalisation of Vectors 6
1.6 Matrix Representation of the Scalar Product 7
1.7 Dual Vector Space and Hubert Space 8
1.8 Probability Concept and the *F Function 9
1.9 Operators 9
1.10 Representation of Operators in a Basis 10
1.11 Change of Basis in Representations of Operators J3
Test Questions Related to this Chapter 12
2 Basic Concepts of Vector Space Theory of Matter 13
2.1 The Wave Equation as Probability Function 13
2.2 The Postulates of Quantum Mechanics 14
2.3 The Schrödinger Equation 15
2.4 Hermicity 18
2.5 Exact Measurability and Eigenvalue Problems 19
2.6 Eigenvalue Problem of Hermitian Operators 21
2.7 The Eigenvalue Equation of the Hamiltonian 22
2.8 Eigenvalue Spectrum 23
Test Questions Related to this Chapter 24
3 Consequences of Quantum Mechanics 25
3.1 Geometrical Interpretation of Eigenvalue Equations in Vector Space 25
3.2 Commutators and Uncertainty Relationships 26
3.3 Virtual Partides and the Forces in Nature 28
Test Questions Related to this Chapter 29
The Basics of Theoretical and Computational Chemistry. Edited by B. M. Rode, T. S. Hofer and M. D. Kugler
Copyright O 2007 WILEY VCH Verlag GmbH Co. KGaA, Weinheim
ISBN: 978 3 527 31773 8
4 Chemistry and Quantum Mechanics 31
4.1 Eigenvalue Problem of Angular Momentum and 'Orbital' Concept 31
4.2 Molecular Orbital and Valence Bond Models 32
4.3 Spin and the Antisymmetry Principle 35
4.4 The Virial Theorem 36
4.5 The Chemical Bond 38
4.5.1 General Considerations and One Electron Contributions 38
4.5.2 Chemical Bonds in n Electron Systems 42
4.5.3 Qualitative MO Models for Molecules 44
Test Questions Related to this Chapter 45
5 Approximations for Many Electron Systems 47
5.1 Non Relativistic Stationary Systems 47
5.2 Adiabatic Approximation The Born Oppenheimer Approximation 48
5.3 The Independent Partide Approximation 49
5.4 Spin Orbitals and Slater Determinants 50
5.5 Atomic and Molecular Orbitals: The LCAO MO Approach 52
5.6 Quantitative Molecular Orbital Calculations 53
5.6.1 Calculations with Slater Determinants 53
5.6.1.1 Overlap Integrals 54
5.6.1.2 Integrals of One Electron Operators 54
5.6.1.3 Integrals ofTwo Electron Operators 55
5.6.2 The Hartree Fock Method 56
5.6.3 Hartree Fock Calculations in the LCAO MO Approach: The Roothaan
Hall Equation 58
5.7 Canonical and Localised Molecular Orbitals and Chemical Model
Concepts 64
Test Questions Related to this Chapter 71
6 Perturbation Theory in Quantum Chemistry 73
6.1 Projections and Projectors 73
6.2 Principles of Perturbation Theory 75
6.3 The Rayleigh Schrödinger Perturbation Method 77
6.4 Applications of Perturbation Theory in Quantum Chemistry 79
Test Questions Related to this Chapter 80
7 Croup Theory in Theoretical Chemistry 81
7.1 Definition of a Group 81
7.2 Symmetry Groups 84
7.2.1 Symmetry Operators 84
7.2.2 Symmetry Groups and their Representations 84
7.2.3 Reducible and Irreducible Representations and Character Tables 86
7.3 Applications of Group Theory in Quantum Chemistry 93
7.4 Applications of Group Theory in Spectroscopy 94
7.4.1 Example 1: Electron Spectroscopy 95
Contents I VII
7.4.2 Example 2: Infrared/Raman Spectroscopy 96
Test Questions Related to this Chapter 100
8 Computational Quantum Chemistry Methods 101
8.1 Ab Initio Methods 101
8.1.1 Ab Initio Hartree Fock (HF) Methods 101
8.1.2 Ab Initio Correlated Methods 107
8.1.2.1 Configuration Interaction Methods 108
8.1.2.2 Multi Configuration Methods 109
8.1.2.3 Coupled Cluster Methods 109
8.1.2.4 Pair Methods 111
8.1.2.5 Perturbational Methods 111
8.2 Semiempirical MO Methods 112
8.3 Density Functional Methods 117
8.3.1 Local Density Approximation (LDA) 121
8.3.2 Generalised Gradient Approximation (GGA) 122
8.3.3 Hybrid Functionals 122
Test Questions Related to this Chapter 124
9 Force Field Methods and Molecular Modelling 125
9.1 Empirical Force Fields 125
9.2 Molecular Modelling Programs 126
9.3 Docking 127
9.4 Quantitative Structure Activity Relationships (QSARs) 129
9.4.1 Multivariate Linear Regression (MLR) 131
9.4.2 Nonlinear Regression 132
9.4.2.1 Alternate Conditional Expectations (ACE) 132
9.4.2.2 Project Pursuit Regression (PPR) 132
9.4.2.3 Multivariate Adaptive Regression Splines (MARS) 133
9.4.3 Example Calculation 134
Test Questions Related to this Chapter 235
10 Statistical Simulations: Monte Carlo and Molecular Dynamics Methods 137
10.1 Common Features 137
10.2 Monte Carlo Simulations 142
10.3 Molecular Dynamics Simulations 144
10.4 Evaluation and Visualisation of Simulation Results 152
10.4.1 Structure 251
10.4.2 Dynamics 255
10.4.3 Specific Evaluations in Macromolecule Simulations 259
10.5 Quantum Mechanical Simulations 262
10.5.1 Ab initio QM/MM Simulations 263
10.5.2 Car Parrinello DFT Simulations 265
Test Questions Related to this Chapter 2 66
I
11 Synopsis 167
Appendix 1 Ab Initio Hartree Fock Calculations for Hyposulfuric Acid (H2SO3),
including Optimisation of the Ceometry 169
Appendix 2 Books Recommended for Further Reading 173
Index 175 |
| adam_txt |
r
Contents
Prefece IX
1 Introduction 1
1.1 Theory and Models Interpretation of Experimental Data I
1.2 The Notation 3
1.3 Vector Space V and Function Space F" 5
The Scalar Product 5
1.4 Linear Transformation Change of Basis 6
1.5 Normalisation and Orthogonalisation of Vectors 6
1.6 Matrix Representation of the Scalar Product 7
1.7 Dual Vector Space and Hubert Space 8
1.8 Probability Concept and the *F Function 9
1.9 Operators 9
1.10 Representation of Operators in a Basis 10
1.11 Change of Basis in Representations of Operators J3
Test Questions Related to this Chapter 12
2 Basic Concepts of Vector Space Theory of Matter 13
2.1 The Wave Equation as Probability Function 13
2.2 The Postulates of Quantum Mechanics 14
2.3 The Schrödinger Equation 15
2.4 Hermicity 18
2.5 Exact Measurability and Eigenvalue Problems 19
2.6 Eigenvalue Problem of Hermitian Operators 21
2.7 The Eigenvalue Equation of the Hamiltonian 22
2.8 Eigenvalue Spectrum 23
Test Questions Related to this Chapter 24
3 Consequences of Quantum Mechanics 25
3.1 Geometrical Interpretation of Eigenvalue Equations in Vector Space 25
3.2 Commutators and Uncertainty Relationships 26
3.3 Virtual Partides and the Forces in Nature 28
Test Questions Related to this Chapter 29
The Basics of Theoretical and Computational Chemistry. Edited by B. M. Rode, T. S. Hofer and M. D. Kugler
Copyright O 2007 WILEY VCH Verlag GmbH Co. KGaA, Weinheim
ISBN: 978 3 527 31773 8
4 Chemistry and Quantum Mechanics 31
4.1 Eigenvalue Problem of Angular Momentum and 'Orbital' Concept 31
4.2 Molecular Orbital and Valence Bond Models 32
4.3 Spin and the Antisymmetry Principle 35
4.4 The Virial Theorem 36
4.5 The Chemical Bond 38
4.5.1 General Considerations and One Electron Contributions 38
4.5.2 Chemical Bonds in n Electron Systems 42
4.5.3 Qualitative MO Models for Molecules 44
Test Questions Related to this Chapter 45
5 Approximations for Many Electron Systems 47
5.1 Non Relativistic Stationary Systems 47
5.2 Adiabatic Approximation The Born Oppenheimer Approximation 48
5.3 The Independent Partide Approximation 49
5.4 Spin Orbitals and Slater Determinants 50
5.5 Atomic and Molecular Orbitals: The LCAO MO Approach 52
5.6 Quantitative Molecular Orbital Calculations 53
5.6.1 Calculations with Slater Determinants 53
5.6.1.1 Overlap Integrals 54
5.6.1.2 Integrals of One Electron Operators 54
5.6.1.3 Integrals ofTwo Electron Operators 55
5.6.2 The Hartree Fock Method 56
5.6.3 Hartree Fock Calculations in the LCAO MO Approach: The Roothaan
Hall Equation 58
5.7 Canonical and Localised Molecular Orbitals and Chemical Model
Concepts 64
Test Questions Related to this Chapter 71
6 Perturbation Theory in Quantum Chemistry 73
6.1 Projections and Projectors 73
6.2 Principles of Perturbation Theory 75
6.3 The Rayleigh Schrödinger Perturbation Method 77
6.4 Applications of Perturbation Theory in Quantum Chemistry 79
Test Questions Related to this Chapter 80
7 Croup Theory in Theoretical Chemistry 81
7.1 Definition of a Group 81
7.2 Symmetry Groups 84
7.2.1 Symmetry Operators 84
7.2.2 Symmetry Groups and their Representations 84
7.2.3 Reducible and Irreducible Representations and Character Tables 86
7.3 Applications of Group Theory in Quantum Chemistry 93
7.4 Applications of Group Theory in Spectroscopy 94
7.4.1 Example 1: Electron Spectroscopy 95
Contents I VII
7.4.2 Example 2: Infrared/Raman Spectroscopy 96
Test Questions Related to this Chapter 100
8 Computational Quantum Chemistry Methods 101
8.1 Ab Initio Methods 101
8.1.1 Ab Initio Hartree Fock (HF) Methods 101
8.1.2 Ab Initio Correlated Methods 107
8.1.2.1 Configuration Interaction Methods 108
8.1.2.2 Multi Configuration Methods 109
8.1.2.3 Coupled Cluster Methods 109
8.1.2.4 Pair Methods 111
8.1.2.5 Perturbational Methods 111
8.2 Semiempirical MO Methods 112
8.3 Density Functional Methods 117
8.3.1 Local Density Approximation (LDA) 121
8.3.2 Generalised Gradient Approximation (GGA) 122
8.3.3 Hybrid Functionals 122
Test Questions Related to this Chapter 124
9 Force Field Methods and Molecular Modelling 125
9.1 Empirical Force Fields 125
9.2 Molecular Modelling Programs 126
9.3 Docking 127
9.4 Quantitative Structure Activity Relationships (QSARs) 129
9.4.1 Multivariate Linear Regression (MLR) 131
9.4.2 Nonlinear Regression 132
9.4.2.1 Alternate Conditional Expectations (ACE) 132
9.4.2.2 Project Pursuit Regression (PPR) 132
9.4.2.3 Multivariate Adaptive Regression Splines (MARS) 133
9.4.3 Example Calculation 134
Test Questions Related to this Chapter 235
10 Statistical Simulations: Monte Carlo and Molecular Dynamics Methods 137
10.1 Common Features 137
10.2 Monte Carlo Simulations 142
10.3 Molecular Dynamics Simulations 144
10.4 Evaluation and Visualisation of Simulation Results 152
10.4.1 Structure 251
10.4.2 Dynamics 255
10.4.3 Specific Evaluations in Macromolecule Simulations 259
10.5 Quantum Mechanical Simulations 262
10.5.1 Ab initio QM/MM Simulations 263
10.5.2 Car Parrinello DFT Simulations 265
Test Questions Related to this Chapter 2 66
I
11 Synopsis 167
Appendix 1 Ab Initio Hartree Fock Calculations for Hyposulfuric Acid (H2SO3),
including Optimisation of the Ceometry 169
Appendix 2 Books Recommended for Further Reading 173
Index 175 |
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| index_date | 2024-07-02T16:46:42Z |
| indexdate | 2024-07-20T09:12:20Z |
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| isbn | 9783527317738 3527317732 |
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| publisher | WILEY-VCH |
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| spelling | Rode, Bernd M. Verfasser (DE-588)132610124 aut The basics of theoretical and computational chemistry Bernd M. Rode ; Thomas S. Hofer ; Michael D. Kugler Weinheim WILEY-VCH 2007 IX, 183 S. Ill., graph. Darst. 240 mm x 170 mm txt rdacontent n rdamedia nc rdacarrier Chimie - Informatique Chimie - Simulation par ordinateur Chemie Datenverarbeitung Mathematisches Modell Chemistry Computer simulation Chemistry Data processing Chemistry, Physical and theoretical Computer simulation Chemistry, Physical and theoretical Mathematical models Theoretische Chemie (DE-588)4185098-1 gnd rswk-swf Computational chemistry (DE-588)4290091-8 gnd rswk-swf Theoretische Chemie (DE-588)4185098-1 s DE-604 Computational chemistry (DE-588)4290091-8 s Hofer, Thomas S. 1978- Verfasser (DE-588)132610159 aut Kugler, Michael D. Verfasser (DE-588)132610183 aut text/html http://deposit.dnb.de/cgi-bin/dokserv?id=2856453&prov=M&dok_var=1&dok_ext=htm Inhaltstext HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015483331&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Rode, Bernd M. Hofer, Thomas S. 1978- Kugler, Michael D. The basics of theoretical and computational chemistry Chimie - Informatique Chimie - Simulation par ordinateur Chemie Datenverarbeitung Mathematisches Modell Chemistry Computer simulation Chemistry Data processing Chemistry, Physical and theoretical Computer simulation Chemistry, Physical and theoretical Mathematical models Theoretische Chemie (DE-588)4185098-1 gnd Computational chemistry (DE-588)4290091-8 gnd |
| subject_GND | (DE-588)4185098-1 (DE-588)4290091-8 |
| title | The basics of theoretical and computational chemistry |
| title_auth | The basics of theoretical and computational chemistry |
| title_exact_search | The basics of theoretical and computational chemistry |
| title_exact_search_txtP | The basics of theoretical and computational chemistry |
| title_full | The basics of theoretical and computational chemistry Bernd M. Rode ; Thomas S. Hofer ; Michael D. Kugler |
| title_fullStr | The basics of theoretical and computational chemistry Bernd M. Rode ; Thomas S. Hofer ; Michael D. Kugler |
| title_full_unstemmed | The basics of theoretical and computational chemistry Bernd M. Rode ; Thomas S. Hofer ; Michael D. Kugler |
| title_short | The basics of theoretical and computational chemistry |
| title_sort | the basics of theoretical and computational chemistry |
| topic | Chimie - Informatique Chimie - Simulation par ordinateur Chemie Datenverarbeitung Mathematisches Modell Chemistry Computer simulation Chemistry Data processing Chemistry, Physical and theoretical Computer simulation Chemistry, Physical and theoretical Mathematical models Theoretische Chemie (DE-588)4185098-1 gnd Computational chemistry (DE-588)4290091-8 gnd |
| topic_facet | Chimie - Informatique Chimie - Simulation par ordinateur Chemie Datenverarbeitung Mathematisches Modell Chemistry Computer simulation Chemistry Data processing Chemistry, Physical and theoretical Computer simulation Chemistry, Physical and theoretical Mathematical models Theoretische Chemie Computational chemistry |
| url | http://deposit.dnb.de/cgi-bin/dokserv?id=2856453&prov=M&dok_var=1&dok_ext=htm http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015483331&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT rodeberndm thebasicsoftheoreticalandcomputationalchemistry AT hoferthomass thebasicsoftheoreticalandcomputationalchemistry AT kuglermichaeld thebasicsoftheoreticalandcomputationalchemistry |