Bond orders and energy components: extracting chemical information from molecular wave functions
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| Main Author: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Boca Raton, Fla.
CRC Press
2017
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| Series: | Computational chemistry and physical chemistry
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| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | X, 229 Seiten Diagramme |
| ISBN: | 9781420090116 |
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MARC
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Record in the Search Index
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| adam_text | Titel: Bond orders and energy components
Autor: Mayer, István
Jahr: 2017
Contents
Preface ix
1. Introduction 1
1.1 Why a posteriori analysis? 1
1.2 A prelude: The simple Hückel theory 3
1.2.1 An application: Hückel s 4n+2 rule 8
2. Basic ideas of Hilbert Space analysis 13
3. A common framework: Atomic resolution of identity 19
3.1 The definition 19
3.2 Different atomic Operators 21
3.3 Population analysis 23
3.4 Decomposition of electron density and of exchange density 26
4. Analysis of the first-order density in Hilbert space 33
4.1 The LCAO representation of the first-order density matrix . 33
4.2 Mulliken charges and overlap populations: Invariance ... 39
4.3 Löwdin charges and the problem of rotational invariance . 43
5. Effective AOs and effective minimal basis sets 49
5.1 Definition of effective AOs 49
5.2 Some calculations of effective AOs 57
6. Bond order and valence indices in the Hilbert space 65
6.1 Predecessor: The Wiberg index in CNDO theory 65
6.2 Exchange and bonding 69
6.3 Exchange density and the bond order 70
6.4 Ab initio bond order indices of homonuclear diatomics . . 74
6.5 Bond Orders in three-center bonds 78
6.6 The charge-fluctuation definition of bond order 82
6.7 Bond order in the correlated case 83
6.8 An example: Dimethylformamide 89
T
vi BOND ORDERS AND ENERGY COMPONENTS
6.9 An application: Predicting primary mass spectrometric
cleavages 92
6.10 Valences and free valences 95
6.11 Hydrogen bonded Systems 100
6.12 Partial valences and some remarks on hypervalency .... 102
7. Open-shell Systems and local spins 105
7.1 Effective number of unpaired electrons 105
7.2 Effective number of unpaired electrons and the cumulant . 108
7.3 Local spins 111
7.3.1 Local spins for Single determinant wave functions . 116
7.3.2 Local spins for correlated wave functions 122
8. Energy components in the Hilbert space 127
8.1 Energy partitioning based on the virial theorem 128
8.2 Atomic promotion energies in molecules 132
8.3 Role of hybridization and the VSEPR rules 135
8.4 The CECA method and related schemes 138
8.4.1 The problem of multicenter integrals: The
projective integral expansion scheme 138
8.4.2 The integrals in the CECA method 142
8.4.3 The CECA energy components 145
8.4.4 The three- and four-center corrections 150
8.4.5 Remarks about kinetic energy 153
8.4.6 Physical analysis of the diatomic CECA energy
components 154
8.5 Improved CECA method 161
8.6 Decomposition of the correlation energy 172
9. Analysis in the three-dimensional space 177
9.1 Different weight functions 178
9.2 Population analysis in the 3D space 182
9.3 Bond Orders and valences from the 3D space analysis ... 185
9.4 Effective AOs from the 3D space analysis 190
9.5 Interrelation between Hilbert-Space and 3D analyses .... 191
9.6 Energy components in the 3D space 197
9.7 Local spins in the 3D space 202
CONTENTS vii
A. APPENDICES 205
A.l Mixed second quantization for non-orthogonal basis
functions 205
A.l.l Second quantization for orthogonal functions . . . 205
A.l.2 Mixed second quantization for non-orthogonal
functions 214
A.2 Calculation of Becke s weight functions 220
Bibliography 221
Index
227
|
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| illustrated | Not Illustrated |
| indexdate | 2024-07-10T07:34:19Z |
| institution | BVB |
| isbn | 9781420090116 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-029169983 |
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| owner | DE-29T |
| owner_facet | DE-29T |
| physical | X, 229 Seiten Diagramme |
| publishDate | 2017 |
| publishDateSearch | 2017 |
| publishDateSort | 2017 |
| publisher | CRC Press |
| record_format | marc |
| series2 | Computational chemistry and physical chemistry |
| spelling | Mayer, István aut Bond orders and energy components extracting chemical information from molecular wave functions Istvan Mayer Boca Raton, Fla. CRC Press 2017 X, 229 Seiten Diagramme txt rdacontent n rdamedia nc rdacarrier Computational chemistry and physical chemistry Chemische Struktur (DE-588)4009857-6 gnd rswk-swf Chemische Bindung (DE-588)4009843-6 gnd rswk-swf Wellenfunktion (DE-588)4189547-2 gnd rswk-swf Chemische Bindung (DE-588)4009843-6 s Chemische Struktur (DE-588)4009857-6 s Wellenfunktion (DE-588)4189547-2 s DE-604 HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=029169983&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Mayer, István Bond orders and energy components extracting chemical information from molecular wave functions Chemische Struktur (DE-588)4009857-6 gnd Chemische Bindung (DE-588)4009843-6 gnd Wellenfunktion (DE-588)4189547-2 gnd |
| subject_GND | (DE-588)4009857-6 (DE-588)4009843-6 (DE-588)4189547-2 |
| title | Bond orders and energy components extracting chemical information from molecular wave functions |
| title_auth | Bond orders and energy components extracting chemical information from molecular wave functions |
| title_exact_search | Bond orders and energy components extracting chemical information from molecular wave functions |
| title_full | Bond orders and energy components extracting chemical information from molecular wave functions Istvan Mayer |
| title_fullStr | Bond orders and energy components extracting chemical information from molecular wave functions Istvan Mayer |
| title_full_unstemmed | Bond orders and energy components extracting chemical information from molecular wave functions Istvan Mayer |
| title_short | Bond orders and energy components |
| title_sort | bond orders and energy components extracting chemical information from molecular wave functions |
| title_sub | extracting chemical information from molecular wave functions |
| topic | Chemische Struktur (DE-588)4009857-6 gnd Chemische Bindung (DE-588)4009843-6 gnd Wellenfunktion (DE-588)4189547-2 gnd |
| topic_facet | Chemische Struktur Chemische Bindung Wellenfunktion |
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