Methods of molecular quantum mechanics:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
London [u.a.]
Acad. Press
1989
|
| Ausgabe: | 2. ed. |
| Schriftenreihe: | Theoretical chemistry
2 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | Literaturverz. S. [553] - 564 |
| Beschreibung: | XV, 573 S. graph. Darst. |
| ISBN: | 0124865518 |
Internformat
MARC
| LEADER | 00000nam a2200000 cb4500 | ||
|---|---|---|---|
| 001 | BV007674712 | ||
| 003 | DE-604 | ||
| 005 | 20220506 | ||
| 007 | t | ||
| 008 | 930421s1989 d||| |||| 00||| eng d | ||
| 020 | |a 0124865518 |9 0-12-486551-8 | ||
| 035 | |a (OCoLC)468067151 | ||
| 035 | |a (DE-599)BVBBV007674712 | ||
| 040 | |a DE-604 |b ger |e rakddb | ||
| 041 | 0 | |a eng | |
| 049 | |a DE-355 |a DE-20 |a DE-188 | ||
| 082 | 1 | |a 541.28 |2 22 | |
| 084 | |a UM 3000 |0 (DE-625)145865: |2 rvk | ||
| 084 | |a VE 5600 |0 (DE-625)147117:253 |2 rvk | ||
| 084 | |a VE 5650 |0 (DE-625)147118:253 |2 rvk | ||
| 100 | 1 | |a McWeeny, Roy |d 1924- |e Verfasser |0 (DE-588)1089246935 |4 aut | |
| 245 | 1 | 0 | |a Methods of molecular quantum mechanics |c R. MacWeeny |
| 250 | |a 2. ed. | ||
| 264 | 1 | |a London [u.a.] |b Acad. Press |c 1989 | |
| 300 | |a XV, 573 S. |b graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 490 | 1 | |a Theoretical chemistry |v 2 | |
| 500 | |a Literaturverz. S. [553] - 564 | ||
| 650 | 7 | |a Structure moléculaire |2 ram | |
| 650 | 7 | |a Électrodynamique quantique |2 ram | |
| 650 | 0 | 7 | |a Quantentheorie |0 (DE-588)4047992-4 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Theoretische Chemie |0 (DE-588)4185098-1 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Molekül |0 (DE-588)4039972-2 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Quantenchemie |0 (DE-588)4047979-1 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a MO-Theorie |0 (DE-588)4170580-4 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Quantenmechanik |0 (DE-588)4047989-4 |2 gnd |9 rswk-swf |
| 689 | 0 | 0 | |a Theoretische Chemie |0 (DE-588)4185098-1 |D s |
| 689 | 0 | |5 DE-604 | |
| 689 | 1 | 0 | |a Quantenmechanik |0 (DE-588)4047989-4 |D s |
| 689 | 1 | |5 DE-604 | |
| 689 | 2 | 0 | |a Quantenchemie |0 (DE-588)4047979-1 |D s |
| 689 | 2 | |5 DE-604 | |
| 689 | 3 | 0 | |a Quantentheorie |0 (DE-588)4047992-4 |D s |
| 689 | 3 | 1 | |a Molekül |0 (DE-588)4039972-2 |D s |
| 689 | 3 | |8 1\p |5 DE-604 | |
| 689 | 4 | 0 | |a MO-Theorie |0 (DE-588)4170580-4 |D s |
| 689 | 4 | |8 2\p |5 DE-604 | |
| 830 | 0 | |a Theoretical chemistry |v 2 |w (DE-604)BV000008549 |9 2 | |
| 856 | 4 | 2 | |m HEBIS Datenaustausch |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=005034217&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
| 999 | |a oai:aleph.bib-bvb.de:BVB01-005034217 | ||
| 883 | 1 | |8 1\p |a cgwrk |d 20201028 |q DE-101 |u https://d-nb.info/provenance/plan#cgwrk | |
| 883 | 1 | |8 2\p |a cgwrk |d 20201028 |q DE-101 |u https://d-nb.info/provenance/plan#cgwrk | |
Datensatz im Suchindex
| _version_ | 1804122030858043392 |
|---|---|
| adam_text | Methods of Molecular
Quantum Mechanics
R MCWEENY
University of Pisa,
Pisa, Italy
SECOND EDITION
ACADEMIC PRESS
Harcourt Brace Jovanovich, Publishers
London San Diego New York Berkeley
Boston Sydney Tokyo Toronto
Contents
Preface to Second Edition v
Units xiv
1 Introductory Survey 1
1 1 Schrodinger s equation 1
1 2 Example: the helium atom 6
1 3 Example: the hydrogen molecule 17
Problems 1 21
2 Mathematical Methods 25
2 1 Complete set expansions 25
2 2 Vector spaces and matrices 29
2 3 The eigenvalue equation 34
2 4 Variation theory 40
2 5 Partitioning and perturbation methods 45
Problems 2 50
3 Many-Electron Wavefunctions 55
3 1 Antisymmetry and the Slater Method 55
3 2 Calculation of the energy: helium atom 58
3 3 Matrix elements between antisymmetrized products 61
3 4 Configuration interaction 66
3 5 An example: the hydrogen molecule 71
3 6 An alternative approach: Fock space 76
Problems 3 82
4 Spin and Permutation Symmetry 87
4 1 Spin eigenfunctions 87
4 2 Methods for constructing spin eigenfunctions 90
4 3 Permutation symmetry and its implications 97
4 4 Young tableaux 100
4 5 The standard irreps of SN 103
x CONTENTS
4 6 Connections between different bases 110
Problems 4 112
5 Digression: The Electron Distribution 115
5 1 Electron density functions - 115
5 2 Density matrices 119
5 3 Density functions for 1-determinant wavefunctions 125
5 4 Transition densities Generalizations 128
5 5 Localized orbitals Population analysis 133
5 6 Natural expansions 135
5 7 Molecular properties: An introduction 137
5 8 The pair function Electron correlation 142
5 9 Spin density 146
5 10 Other density functions 152
Problems 5 154
6 Self-Consistent Field Theory 159
6 1 Hartree-Fock theory The independent-particle model 159
6 2 Finite-basis approximations Closed-shell systems 166
6 3 Unrestricted Hartree-Fock theory 172
6 4 Some further properties of density matrices 175
6 5 Restricted HF theory An open-shell system 181
6 6 Other open-shell situations Ensemble averaging 187
6 7 States of given spin 194
6 8 Physical significance of MOs Localization 200
Problems 6 206
7 Valence Bond Theory 211
7 1 The Heitler-London calculation 211
7 2 Generalizations 215
7 3 Perfect pairing and resonance 216
7 4 One-configuration VB theory Non-orthogonal orbitals 223
7 5 Multiconfiguration VB theory Orthogonal orbitals 234
7 6 Multiconfiguration VB theory Non-orthogonal orbitals 239
77A non-variational method 247
Problems 7 251
8 Multiconfiguration SCF Theory 255
8 1 The optimization problem 255
8 2 Orbital variation Stationary-value conditions 256
8 3 Solution of the stationary-value equations 263
8 4 Gradient methods 267
CONTENTS xi
8 5 Use of the Brillouin-Levy-Berthier theorem 274
8 6 Variation of all parameters 278
Problems 8 282
9 Perturbation Theory and Diagram Techniques 285
9 1 Perturbation methods 285
9 2 The Hartree-Fock reference function 286
9 3 The cluster development 294
9 4 Diagrammatic perturbation theory 300
9 5 The linked-cluster (Goldstone s) theorem 309
9 6 Extensions of the diagrammatic approach 314
9 7 Generalizations 322
Problems 9 324
10 Large-Scale Cl and the Unitary-Group Approach 327
10 1 The general approach 327
10 2 Transformations and tensors 328
10 3 Irreducible bases in CI space 333
10 4 Generators of the unitary group The Hamiltonian 341
10 5 The matrix-eigenvalue problem Direct CI 347
Problems 10 352
11 Small Terms in the Hamiltonian Static Properties 357
11 1 Electric and magnetic interactions The classical approach 357
11 2 Relativistic effects: one particle 363
11 3 Relativistic treatment of many-particle systems 366
11 4 A variation-perturbation approach 371
11 5 Effect of a uniform electric field 377
11 6 Effect of a uniform magnetic field 381
11 7 Some spin-coupling effects (first-order) 386
11 8 Some spin-coupling effects (second-order) 394
11 9 Variational methods Coupled Hartree-Fock theory 404
11 10 Generalizations of CHF theory 410
Problems 11 415
12 Dynamic Properties and Response Theory 419
12 1 Preliminaries Linear response 419
12 2 Time-dependent variation theory 425
12 3 Free and forced oscillations 428
12 4 Significance of the response matrix 433
12 5 Time-dependent Hartree-Fock theory 435
12 6 Density-matrix form of TDHF theory 438
12 7 Multiconfiguration (MC) TDHF theory 442
Problems 12 446
xii CONTENTS
13 Propagator and Equation-of-Motion Methods 449
13 1 Preliminary notions 449
13 2 Propagators The polarization propagator 451
13 3 Propagators, Green s functions and density matrices 457
13 4 Some properties of the electron propagator 460
13 5 The calculation of propagators 464
13 6 Equation-of-morion (EOM) methods 475
Problems 13 481
14 Intermodular Forces 485
14 1 Weak interactions Generalized product functions 485
14 2 Variation theory for subsystems 491
14 3 Configuration interaction Interpretation of the terms 496
14 4 Long-range effects The dispersion energy 499
14 5 Non-orthogonality and short-range effects 507
14 6 Excited states and resonance interactions 514
Problems 14 517
Appendix 1: Atomic Orbitals 521
Appendix 2: Angular Momentum 527
Appendix 3: Symmetry and Group Concepts 531
Appendix 4: Relativistic terms in the Hamiltonian 545
References 553
Index 565
|
| any_adam_object | 1 |
| author | McWeeny, Roy 1924- |
| author_GND | (DE-588)1089246935 |
| author_facet | McWeeny, Roy 1924- |
| author_role | aut |
| author_sort | McWeeny, Roy 1924- |
| author_variant | r m rm |
| building | Verbundindex |
| bvnumber | BV007674712 |
| classification_rvk | UM 3000 VE 5600 VE 5650 |
| ctrlnum | (OCoLC)468067151 (DE-599)BVBBV007674712 |
| dewey-full | 541.28 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 541 - Physical chemistry |
| dewey-raw | 541.28 |
| dewey-search | 541.28 |
| dewey-sort | 3541.28 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Physik |
| edition | 2. ed. |
| format | Book |
| fullrecord | <?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>02429nam a2200613 cb4500</leader><controlfield tag="001">BV007674712</controlfield><controlfield tag="003">DE-604</controlfield><controlfield tag="005">20220506 </controlfield><controlfield tag="007">t</controlfield><controlfield tag="008">930421s1989 d||| |||| 00||| eng d</controlfield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">0124865518</subfield><subfield code="9">0-12-486551-8</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(OCoLC)468067151</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)BVBBV007674712</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-604</subfield><subfield code="b">ger</subfield><subfield code="e">rakddb</subfield></datafield><datafield tag="041" ind1="0" ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">DE-355</subfield><subfield code="a">DE-20</subfield><subfield code="a">DE-188</subfield></datafield><datafield tag="082" ind1="1" ind2=" "><subfield code="a">541.28</subfield><subfield code="2">22</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">UM 3000</subfield><subfield code="0">(DE-625)145865:</subfield><subfield code="2">rvk</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">VE 5600</subfield><subfield code="0">(DE-625)147117:253</subfield><subfield code="2">rvk</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">VE 5650</subfield><subfield code="0">(DE-625)147118:253</subfield><subfield code="2">rvk</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">McWeeny, Roy</subfield><subfield code="d">1924-</subfield><subfield code="e">Verfasser</subfield><subfield code="0">(DE-588)1089246935</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Methods of molecular quantum mechanics</subfield><subfield code="c">R. MacWeeny</subfield></datafield><datafield tag="250" ind1=" " ind2=" "><subfield code="a">2. ed.</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="a">London [u.a.]</subfield><subfield code="b">Acad. Press</subfield><subfield code="c">1989</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">XV, 573 S.</subfield><subfield code="b">graph. Darst.</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="b">n</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="b">nc</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="490" ind1="1" ind2=" "><subfield code="a">Theoretical chemistry</subfield><subfield code="v">2</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">Literaturverz. S. [553] - 564</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Structure moléculaire</subfield><subfield code="2">ram</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Électrodynamique quantique</subfield><subfield code="2">ram</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Quantentheorie</subfield><subfield code="0">(DE-588)4047992-4</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Theoretische Chemie</subfield><subfield code="0">(DE-588)4185098-1</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Molekül</subfield><subfield code="0">(DE-588)4039972-2</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Quantenchemie</subfield><subfield code="0">(DE-588)4047979-1</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">MO-Theorie</subfield><subfield code="0">(DE-588)4170580-4</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Quantenmechanik</subfield><subfield code="0">(DE-588)4047989-4</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="689" ind1="0" ind2="0"><subfield code="a">Theoretische Chemie</subfield><subfield code="0">(DE-588)4185098-1</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2=" "><subfield code="5">DE-604</subfield></datafield><datafield tag="689" ind1="1" ind2="0"><subfield code="a">Quantenmechanik</subfield><subfield code="0">(DE-588)4047989-4</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="1" ind2=" "><subfield code="5">DE-604</subfield></datafield><datafield tag="689" ind1="2" ind2="0"><subfield code="a">Quantenchemie</subfield><subfield code="0">(DE-588)4047979-1</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="2" ind2=" "><subfield code="5">DE-604</subfield></datafield><datafield tag="689" ind1="3" ind2="0"><subfield code="a">Quantentheorie</subfield><subfield code="0">(DE-588)4047992-4</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="3" ind2="1"><subfield code="a">Molekül</subfield><subfield code="0">(DE-588)4039972-2</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="3" ind2=" "><subfield code="8">1\p</subfield><subfield code="5">DE-604</subfield></datafield><datafield tag="689" ind1="4" ind2="0"><subfield code="a">MO-Theorie</subfield><subfield code="0">(DE-588)4170580-4</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="4" ind2=" "><subfield code="8">2\p</subfield><subfield code="5">DE-604</subfield></datafield><datafield tag="830" ind1=" " ind2="0"><subfield code="a">Theoretical chemistry</subfield><subfield code="v">2</subfield><subfield code="w">(DE-604)BV000008549</subfield><subfield code="9">2</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="m">HEBIS Datenaustausch</subfield><subfield code="q">application/pdf</subfield><subfield code="u">http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=005034217&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA</subfield><subfield code="3">Inhaltsverzeichnis</subfield></datafield><datafield tag="999" ind1=" " ind2=" "><subfield code="a">oai:aleph.bib-bvb.de:BVB01-005034217</subfield></datafield><datafield tag="883" ind1="1" ind2=" "><subfield code="8">1\p</subfield><subfield code="a">cgwrk</subfield><subfield code="d">20201028</subfield><subfield code="q">DE-101</subfield><subfield code="u">https://d-nb.info/provenance/plan#cgwrk</subfield></datafield><datafield tag="883" ind1="1" ind2=" "><subfield code="8">2\p</subfield><subfield code="a">cgwrk</subfield><subfield code="d">20201028</subfield><subfield code="q">DE-101</subfield><subfield code="u">https://d-nb.info/provenance/plan#cgwrk</subfield></datafield></record></collection> |
| id | DE-604.BV007674712 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T17:07:24Z |
| institution | BVB |
| isbn | 0124865518 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-005034217 |
| oclc_num | 468067151 |
| open_access_boolean | |
| owner | DE-355 DE-BY-UBR DE-20 DE-188 |
| owner_facet | DE-355 DE-BY-UBR DE-20 DE-188 |
| physical | XV, 573 S. graph. Darst. |
| publishDate | 1989 |
| publishDateSearch | 1989 |
| publishDateSort | 1989 |
| publisher | Acad. Press |
| record_format | marc |
| series | Theoretical chemistry |
| series2 | Theoretical chemistry |
| spelling | McWeeny, Roy 1924- Verfasser (DE-588)1089246935 aut Methods of molecular quantum mechanics R. MacWeeny 2. ed. London [u.a.] Acad. Press 1989 XV, 573 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Theoretical chemistry 2 Literaturverz. S. [553] - 564 Structure moléculaire ram Électrodynamique quantique ram Quantentheorie (DE-588)4047992-4 gnd rswk-swf Theoretische Chemie (DE-588)4185098-1 gnd rswk-swf Molekül (DE-588)4039972-2 gnd rswk-swf Quantenchemie (DE-588)4047979-1 gnd rswk-swf MO-Theorie (DE-588)4170580-4 gnd rswk-swf Quantenmechanik (DE-588)4047989-4 gnd rswk-swf Theoretische Chemie (DE-588)4185098-1 s DE-604 Quantenmechanik (DE-588)4047989-4 s Quantenchemie (DE-588)4047979-1 s Quantentheorie (DE-588)4047992-4 s Molekül (DE-588)4039972-2 s 1\p DE-604 MO-Theorie (DE-588)4170580-4 s 2\p DE-604 Theoretical chemistry 2 (DE-604)BV000008549 2 HEBIS Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=005034217&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 2\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | McWeeny, Roy 1924- Methods of molecular quantum mechanics Theoretical chemistry Structure moléculaire ram Électrodynamique quantique ram Quantentheorie (DE-588)4047992-4 gnd Theoretische Chemie (DE-588)4185098-1 gnd Molekül (DE-588)4039972-2 gnd Quantenchemie (DE-588)4047979-1 gnd MO-Theorie (DE-588)4170580-4 gnd Quantenmechanik (DE-588)4047989-4 gnd |
| subject_GND | (DE-588)4047992-4 (DE-588)4185098-1 (DE-588)4039972-2 (DE-588)4047979-1 (DE-588)4170580-4 (DE-588)4047989-4 |
| title | Methods of molecular quantum mechanics |
| title_auth | Methods of molecular quantum mechanics |
| title_exact_search | Methods of molecular quantum mechanics |
| title_full | Methods of molecular quantum mechanics R. MacWeeny |
| title_fullStr | Methods of molecular quantum mechanics R. MacWeeny |
| title_full_unstemmed | Methods of molecular quantum mechanics R. MacWeeny |
| title_short | Methods of molecular quantum mechanics |
| title_sort | methods of molecular quantum mechanics |
| topic | Structure moléculaire ram Électrodynamique quantique ram Quantentheorie (DE-588)4047992-4 gnd Theoretische Chemie (DE-588)4185098-1 gnd Molekül (DE-588)4039972-2 gnd Quantenchemie (DE-588)4047979-1 gnd MO-Theorie (DE-588)4170580-4 gnd Quantenmechanik (DE-588)4047989-4 gnd |
| topic_facet | Structure moléculaire Électrodynamique quantique Quantentheorie Theoretische Chemie Molekül Quantenchemie MO-Theorie Quantenmechanik |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=005034217&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV000008549 |
| work_keys_str_mv | AT mcweenyroy methodsofmolecularquantummechanics |