Computational chemistry: introduction to the theory and applications of molecular and quantum mechanics
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| Main Author: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
[Cham,] Switzerland
Springer
2016
|
| Edition: | Third edition |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | xvi, 728 Seiten Illustrationen, Diagramme |
| ISBN: | 9783319309149 |
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Record in the Search Index
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| adam_text | Titel: Computational chemistry
Autor: Lewars, Errol G
Jahr: 2016
Contents
1 An Outline of What Computational Chemistry Is All About............1
1.1 What You Can Do with Computational Chemistry........................1
1.2 The Tools of Computational Chemistry........................................2
1.3 Putting it All Together.............................................................4
1.4 The Philosophy of Computational Chemistry................................5
1.5 Summary..............................................................................5
Easier Questions..............................................................................6
Harder Questions................................................................................6
References......................................................................................7
2 The Concept of the Potential Energy Surface....................................9
2.1 Perspective...........................................................................9
2.2 Stationary Points....................................................................14
2.3 The Bom-Oppenheimer Approximation........................................22
2.4 Geometry Optimization..............................................................26
2.5 Stationary Points and Normal-Mode Vibrations. Zero
Point Energy..............................................................................35
2.6 Symmetry..............................................................................40
2.7 Summary................................................................................46
Easier Questions...............................................................................47
Harder Questions................................................................................47
References.....................................................................................48
3 Molecular Mechanics....................................................................51
3.1 Perspective............................................................................51
3.2 The Basic Principles of Molecular Mechanics..............................54
3.2.1 Developing a Forcefield....................................................54
3.2.2 Parameterizing a Forcefield..............................................59
3.2.3 A Calculation Using our Forcefield..................................64
3.3 Examples of the Use of Molecular Mechanics..................68
3.3.1 To Obtain Reasonable Input Geometries for Lengthier
(ab Initio, Semiempirical or Density Functional) Kinds of
Calculations.................................................69
3.3.2 To Obtain (Often Excellent) Geometries............................72
3.3.3 To Obtain (Sometimes Excellent) Relative
Energies.................................78
3.3.4 To Generate the Potential Energy Function Under Which
Molecules Move, for Molecular Dynamics or Monte
Carlo Calculations............................................................85
3.3.5 As a (Usually Quick) Guide to the Feasibility of,
or Likely Outcome of, Reactions in Organic Synthesis ... 86
3.4 Frequencies and Vibrational Spectra Calculated by MM................88
3.5 Strengths and Weaknesses of Molecular Mechanics......................91
3.5.1 Strengths.....................................................................91
3.5.2 Weaknesses...................................................................92
3.6 Summary........................................................................95
Easier Questions........................................................................95
Harder Questions...................................................................96
References.........................................................................97
4 Introduction to Quantum Mechanics in Computational
Chemistry............................................................................101
4.1 Perspective..................................................................101
4.2 The Development of Quantum Mechanics. The Schrödinger
Equation....................................................................................103
4.2.1 The Origins of Quantum Theory: Blackbody Radiation
and the Photoelectric Effect..............................................103
4.2.2 Radioactivity....................................................................107
4.2.3 Relativity........................................................................108
4.2.4 The Nuclear Atom............................................................108
4.2.5 The Bohr Atom................................................................110
4.2.6 The Wave Mechanical Atom and the Schrödinger
Equation..........................................................................113
4.3 The Application of the Schrödinger Equation to Chemistry
by Hiickel....................................................................119
4.3.1 Introduction..............................................................119
4.3.2 Hybridization..........................................................120
4.3.3 Matrices and Determinants............................................125
4.3.4 The Simple Hückel Method-Theory..................................135
4.3.5 The Simple Hückel Method—Applications......................150
4.3.6 Strengths and Weaknesses of the Simple Hückel
Method..................................................163
4.3.7 The Determinant Method of Calculating the Hückel c s
and Energy Levels..........................................165
4.4 The Extended Hückel Method......................................................171
4.4.1 Theory.......................................................................171
4.4.2 An Illustration of the EHM: The Protonated Helium
Molecule..........................................................................179
4.4.3 The Extended Hückel Method-Applications......................182
4.4.4 Strengths and Weaknesses of the Extended Hückel
Method............................................................................182
4.5 Summary..........................................................................184
Easier Questions........................................................................186
Harder Questions.....................................................................187
References................................................................................187
5 Ab initio Calculations..............................................................193
5.1 Perspective.....................................................................193
5.2 The Basic Principles of the Ab initio Method................................194
5.2.1 Preliminaries....................................................................194
5.2.2 The Hartree SCF Method..................................................195
5.2.3 The Hartree-Fock Equations..............................................199
5.3 Basis Sets....................................................................253
5.3.1 Introduction....................................................................253
5.3.2 Gaussian Functions; Basis Set Preliminaries;
Direct SCF......................................................................253
5.3.3 Types of Basis Sets and Their Uses..................................258
5.4 Post-Hartree-Fock Calculations: Electron Correlation....................276
5.4.1 Electron Correlation........................................................276
5.4.2 The Moller-Plesset Approach to Electron Correlation.... 282
5.4.3 The Configuration Interaction Approach to Electron
Correlation. The Coupled Cluster Method..........................291
5.5 Applications of The Ab initio Method..........................................303
5.5.1 Geometries......................................................................303
5.5.2 Energies..........................................................................314
5.5.3 Frequencies and Vibrational (IR) Spectra..........................356
5.5.4 Properties Arising from Electron Distribution: Dipole
Moments, Charges, Bond Orders, Electrostatic Potentials,
Atoms-in-Molecules........................................................363
5.5.5 Miscellaneous Properties-UV and NMR Spectra,
Ionization Energies, and Electron Affinities......................386
5.5.6 Visualization....................................................................393
5.6 Strengths and Weaknesses of Ab initio Calculations......................400
5.6.1 Strengths..........................................................................400
5.6.2 Weaknesses......................................................................400
5.7 Summary..........................................................................401
Easier Questions.......................................................................402
Harder Questions......................................................................403
References................................................................................403
6 Semiempirical Calculations...............................421
6.1 Perspective........................................421
6.2 The Basic Principles of SCF Semiempirical Methods....................423
6.2.1 Preliminaries...............................................................423
6.2.2 The Pariser-Parr-Pople (PPP) method................................426
6.2.3 The Complete Neglect of Differential Overlap (CNDO)
Method............................................................................428
6.2.4 The Intermediate Neglect of Differential Overlap
(INDO) Method..............................................................429
6.2.5 The Neglect of Diatomic Differential Overlap (NDDO)
Methods..........................................................................430
6.3 Applications of Semiempirical Methods......................................445
6.3.1 Geometries...................................................................445
6.3.2 Energies...................................................................452
6.3.3 Frequencies and Vibrational Spectra..................................460
6.3.4 Properties Arising from Electron Distribution: Dipole
Moments, Charges, Bond Orders......................................464
6.3.5 Miscellaneous Properties-UV Spectra, Ionization
Energies, and Electron Affinities......................................468
6.3.6 Visualization...............................................................471
6.3.7 Some General Remarks....................................................472
6.4 Strengths and Weaknesses of Semiempirical Methods..................473
6.4.1 Strengths.....................................................................473
6.4.2 Weaknesses......................................................................473
6.5 Summary.........................................................................474
Easier Questions.........................................................................475
Harder Questions......................................................................476
References................................................................................477
7 Density Functional Calculations.................................................483
7.1 Perspective.......................................................................483
7.2 The Basic Principles of Density Functional Theory......................485
7.2.1 Preliminaries....................................................................485
7.2.2 Forerunners to Current DFT Methods................................487
7.2.3 Current DFT Methods: The Kohn-Sham
Approach........................................................................487
7.3 Applications of Density Functional Theory..................................508
7.3.1 Geometries......................................................................509
7.3.2 Energies..........................................................................519
7.3.3 Frequencies and Vibrational Spectra..................................527
7.3.4 Properties Arising from Electron Distribution-Dipole
Moments, Charges, Bond Orders, Atoms-in-Molecules. . . 530
7.3.5 Miscellaneous Properties-UV and NMR Spectra,
Ionization Energies and Electron Affinities,
Electronegativity, Hardness, Softness and the Fukui
Function..........................................................................534
7.3.6 Visualization....................................................................552
7.4 Strengths and Weaknesses of DFT..........................................553
7.4.1 Strengths.................................................................553
7.4.2 Weaknesses.............................................................553
7.5 Summary.................................................................554
Easier Questions.................................................................556
Harder Questions..................................................................556
References.........................................................................557
8 Some Special Topics: (Section 8.1) Solvation, (Section 8.2)
Singlet Diradicals, (Section 8.3) A Note on Heavy Atoms
and Transition Metals..............................................................565
8.1 Solvation.............................................................................565
8.1.1 Perspective......................................................................566
8.1.2 Ways of Treating Solvation..............................................566
8.2 Singlet Diradicals...............................................................583
8.2.1 Perspective......................................................................584
8.2.2 Problems with Singlet Diradicals and Model
Chemistries......................................................................585
8.2.3 Singlet Diradicals, Beyond Model Chemistries..................587
8.3 A Note on Heavy Atoms and Transition Metals............................598
8.3.1 Perspective......................................................................599
8.3.2 Heavy Atoms and Relativistic Corrections........................599
8.3.3 Some Heavy Atom Calculations........................................600
8.3.4 Transition Metals............................................................601
8.4 Summary..........................................................................604
Solvation.................................................................................605
Easier Questions..........................................................................605
Harder Questions........................................................................605
Singlet Diradicals.........................................................................606
Easier Questions..........................................................................606
Harder Questions........................................................................606
Heavy Atoms and Transition Metals....................................................606
Easier Questions..........................................................................606
Harder Questions........................................................................607
References...................................................................................607
9 Selected Literature Highlights, Books, Websites, Software
and Hardware....................................................................................613
9.1 From the Literature....................................................................613
9.1.1 Molecules........................................................................613
9.1.2 Mechanisms....................................................................622
9.1.3 Concepts..........................................................................626
9.2 To the Literature........................................................................630
9.2.1 Books..............................................................................630
9.2.2 Websites for Computational Chemistry in General............633
9.3 Software and Hardware.....................................................635
9.3.1 Software..............................................................635
9.3.2 Hardware..............................................................639
9.3.3. Postscript............................................................640
References.....................................................................641
Answers.......................................................................645
Index..........................................................................715
|
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| indexdate | 2024-07-10T07:36:41Z |
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| isbn | 9783319309149 |
| language | English |
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| physical | xvi, 728 Seiten Illustrationen, Diagramme |
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| spelling | Lewars, Errol G. Verfasser (DE-588)1124800506 aut Computational chemistry introduction to the theory and applications of molecular and quantum mechanics Errol G. Lewars Third edition [Cham,] Switzerland Springer 2016 xvi, 728 Seiten Illustrationen, Diagramme txt rdacontent n rdamedia nc rdacarrier Theoretische Chemie (DE-588)4185098-1 gnd rswk-swf Dichtefunktionalformalismus (DE-588)4258514-4 gnd rswk-swf Quantenchemie (DE-588)4047979-1 gnd rswk-swf Computational chemistry (DE-588)4290091-8 gnd rswk-swf Quantenmechanik (DE-588)4047989-4 gnd rswk-swf Datenverarbeitung (DE-588)4011152-0 gnd rswk-swf Theoretische Chemie (DE-588)4185098-1 s Quantenchemie (DE-588)4047979-1 s Datenverarbeitung (DE-588)4011152-0 s DE-604 Computational chemistry (DE-588)4290091-8 s Quantenmechanik (DE-588)4047989-4 s Dichtefunktionalformalismus (DE-588)4258514-4 s HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=029260041&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Lewars, Errol G. Computational chemistry introduction to the theory and applications of molecular and quantum mechanics Theoretische Chemie (DE-588)4185098-1 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd Quantenchemie (DE-588)4047979-1 gnd Computational chemistry (DE-588)4290091-8 gnd Quantenmechanik (DE-588)4047989-4 gnd Datenverarbeitung (DE-588)4011152-0 gnd |
| subject_GND | (DE-588)4185098-1 (DE-588)4258514-4 (DE-588)4047979-1 (DE-588)4290091-8 (DE-588)4047989-4 (DE-588)4011152-0 |
| title | Computational chemistry introduction to the theory and applications of molecular and quantum mechanics |
| title_auth | Computational chemistry introduction to the theory and applications of molecular and quantum mechanics |
| title_exact_search | Computational chemistry introduction to the theory and applications of molecular and quantum mechanics |
| title_full | Computational chemistry introduction to the theory and applications of molecular and quantum mechanics Errol G. Lewars |
| title_fullStr | Computational chemistry introduction to the theory and applications of molecular and quantum mechanics Errol G. Lewars |
| title_full_unstemmed | Computational chemistry introduction to the theory and applications of molecular and quantum mechanics Errol G. Lewars |
| title_short | Computational chemistry |
| title_sort | computational chemistry introduction to the theory and applications of molecular and quantum mechanics |
| title_sub | introduction to the theory and applications of molecular and quantum mechanics |
| topic | Theoretische Chemie (DE-588)4185098-1 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd Quantenchemie (DE-588)4047979-1 gnd Computational chemistry (DE-588)4290091-8 gnd Quantenmechanik (DE-588)4047989-4 gnd Datenverarbeitung (DE-588)4011152-0 gnd |
| topic_facet | Theoretische Chemie Dichtefunktionalformalismus Quantenchemie Computational chemistry Quantenmechanik Datenverarbeitung |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=029260041&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT lewarserrolg computationalchemistryintroductiontothetheoryandapplicationsofmolecularandquantummechanics |