Ab initio calculations: methods and applications in chemistry
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Berlin
Springer
1980
|
| Series: | Lecture notes in chemistry
16 |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | VI, 247 S. graph. Darst. |
| ISBN: | 3540100059 |
Staff View
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Record in the Search Index
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| adam_text | Titel: Ab initio calculations
Autor: Čársky, Petr
Jahr: 1980
Contents 1. Introduction 1 2. Basis Set 5 2.A. Fundamental Concepts and General Description 5 2.B. Slater-Type Orbitals 11 2.C. Gaussian-Type Functions 17 2.D. Contracted Gaussian Basis Sets 21 2.E. Gaussian Expansion of Slater-Type Orbitals 26 2.F. Polarization Functions 31 2.G. Off-Centered Gaussian Functions 38 2. H. Comparison of Slater-Type and Contracted Gaussian Basis Sets 43 2.1. Remarks on the Selection of the Basis Set 49 3. SCF Calculations 54 3. A. Integrals over Slater-Type Orbitals 56 3.B. Integrals over Gaussian-Type Functions 57 3.C. Computer Time Saving in Evaluation of Integrals 59 3. D. Computer Time Saving in the SCF Procedure 66 4. Correlation Energy 72 4. A. Definition and Origin of the Correlation Energy 72 4.B. Conservation of the Correlation Energy 74 4.C. Empirical Calculations 78 4.D. Configuration Interaction 82 4.E. Independent Electron Pair Approximation 85 4.F. Cluster Expansion of the Wave Function 86 4.G. Many-Electron Theory of Sinanoglu 92 4.H. Coupled-Pair Many-Electron Theory 93 4.1. Coupled-Electron Pair Approximation 97 4.D. Perturbation Calculations 100 4.K. Numerical Treatment of Perturbation Expressions 126 4.L. Basis Set Dependence 131 4. M. Size Consistency 131 5. Applications 134 5. A. Molecular Geometries 135 5.B. Force Constants 142
VI 5.C. Barriers to Internal Rotation and Inversion 146 5.D. Potential Curves 148 5.E. Thermochemistry 151 5.F. Chemical Reactivity , 154 5.G. Ionization Potentials 159 5.H. Intermolecular Interactions 170 5.1. Solvation 187 5.0. Presence and Future 201 Appendix A; Atomic Units 209 Appendix B: Most Common Computer Programs 211 References 214 Subject Index 242
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| any_adam_object | 1 |
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| dewey-full | 541.2/8 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 541 - Physical chemistry |
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| dewey-sort | 3541.2 18 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie |
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| isbn | 3540100059 |
| language | English |
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| physical | VI, 247 S. graph. Darst. |
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| publishDate | 1980 |
| publishDateSearch | 1980 |
| publishDateSort | 1980 |
| publisher | Springer |
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| series | Lecture notes in chemistry |
| series2 | Lecture notes in chemistry |
| spelling | Čársky, Petr Verfasser aut Ab initio calculations methods and applications in chemistry Petr Čársky ; Miroslav Urban Berlin Springer 1980 VI, 247 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Lecture notes in chemistry 16 Chimie quantique Quantum chemistry Ab-initio-Rechnung (DE-588)4141062-2 gnd rswk-swf Ab-initio-Rechnung (DE-588)4141062-2 s DE-604 Urban, Miroslav Verfasser aut Lecture notes in chemistry 16 (DE-604)BV000000216 16 HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=001489261&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Čársky, Petr Urban, Miroslav Ab initio calculations methods and applications in chemistry Lecture notes in chemistry Chimie quantique Quantum chemistry Ab-initio-Rechnung (DE-588)4141062-2 gnd |
| subject_GND | (DE-588)4141062-2 |
| title | Ab initio calculations methods and applications in chemistry |
| title_auth | Ab initio calculations methods and applications in chemistry |
| title_exact_search | Ab initio calculations methods and applications in chemistry |
| title_full | Ab initio calculations methods and applications in chemistry Petr Čársky ; Miroslav Urban |
| title_fullStr | Ab initio calculations methods and applications in chemistry Petr Čársky ; Miroslav Urban |
| title_full_unstemmed | Ab initio calculations methods and applications in chemistry Petr Čársky ; Miroslav Urban |
| title_short | Ab initio calculations |
| title_sort | ab initio calculations methods and applications in chemistry |
| title_sub | methods and applications in chemistry |
| topic | Chimie quantique Quantum chemistry Ab-initio-Rechnung (DE-588)4141062-2 gnd |
| topic_facet | Chimie quantique Quantum chemistry Ab-initio-Rechnung |
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