Explicitly correlated wave functions in chemistry and physics: theory and applications
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
Dordrecht [u.a.]
Kluwer Acad. Publ.
2003
|
| Schriftenreihe: | Progress in theoretical chemistry and physics
13 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | Includes bibliographical references and index |
| Beschreibung: | XXI, 556 S. graph. Darst. |
| ISBN: | 1402016743 9781402016745 |
Internformat
MARC
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| 010 | |a 2003062006 | ||
| 020 | |a 1402016743 |c acidfree paper |9 1-4020-1674-3 | ||
| 020 | |a 9781402016745 |9 978-1-4020-1674-5 | ||
| 035 | |a (OCoLC)53132328 | ||
| 035 | |a (DE-599)BVBBV022219151 | ||
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| 245 | 1 | 0 | |a Explicitly correlated wave functions in chemistry and physics |b theory and applications |c ed. by Jacek Rychlewski |
| 264 | 1 | |a Dordrecht [u.a.] |b Kluwer Acad. Publ. |c 2003 | |
| 300 | |a XXI, 556 S. |b graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 490 | 1 | |a Progress in theoretical chemistry and physics |v 13 | |
| 500 | |a Includes bibliographical references and index | ||
| 650 | 4 | |a Quantum chemistry | |
| 650 | 4 | |a Wave functions | |
| 650 | 0 | 7 | |a Quantenchemie |0 (DE-588)4047979-1 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Wellenfunktion |0 (DE-588)4189547-2 |2 gnd |9 rswk-swf |
| 689 | 0 | 0 | |a Quantenchemie |0 (DE-588)4047979-1 |D s |
| 689 | 0 | 1 | |a Wellenfunktion |0 (DE-588)4189547-2 |D s |
| 689 | 0 | |5 DE-604 | |
| 700 | 1 | |a Rychlewski, Jacek |d 1947-2003 |e Sonstige |0 (DE-588)1222528428 |4 oth | |
| 830 | 0 | |a Progress in theoretical chemistry and physics |v 13 |w (DE-604)BV013562176 |9 13 | |
| 856 | 4 | 2 | |m Digitalisierung UB Augsburg |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015430390&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
| 999 | |a oai:aleph.bib-bvb.de:BVB01-015430390 | ||
Datensatz im Suchindex
| _version_ | 1804136201820569600 |
|---|---|
| adam_text | Contents
Contributing Authors
Introduction
Jacek Rychlewski
Part I Theory
1
Theory of electron correlation
Werner Kutzelnigg
1
2
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
2.10
2.11
3
3.1
3.2
3.3
sions
3.4
3.5
trices
3.6
3.7
3.8
3.9
3.10
3.11
3.12
tion
Vlil
EXPLICITLY CORRELATED WAVE FUNCTIONS
3.13
3.14
3.15
3.16
3.17
4
4.1
cratic vs. autocratic correlation
4.2
4.3
wave expansion
4.4
5
states
5.1
5.2
5.3
5.4
5.5
5.6
5.7
5.8
5.9
5.10
6
2
Explicitly correlated functions in variational calculations
Jacek Rychlewski
1
2
Hylleraas type wave function
James-Coolidge functions
Kolos-
Hylleraas
Hylleraas-CIVB (Hy-VB) function
ECG
The definition of the
Optimization of the nonlinear parameters
CI-R12 function
2.1
2.2
2.3
2.4
2.5
2.6
2.6.1
2.6.2
2.7
Applications
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.8
3.9
3.10
Helium
Lithium
Beryllium
Ground state of the hydrogen molecule
Excited states of H2
He+2
HeH+
H3
49
51
52
56
56
58
58
61
63
68
69
69
70
71
73
73
75
76
76
77
81
82
91
91
92
92
94
95
98
99
100
100
103
104
104
104
105
106
107
112
130
131
132
134
135
Contents
3.11
3.12
Helium dimer
Lithium hydride
3
Linear R12 terms in coupled cluster theory
Wim
1
2
3
4
5
5.1
5.2
5.3
5.4
5.4.1
5.4.2
5.5
6
6.1
6.1.1
6.1.2
6.1.3
7
7.1
7.2
7.2.1
7.2.2
7.2.3
8
Gaussian
theories
Robert Bukowski,
1
2
theory
3
4
5
6
7
7.1
7.2
7.3
7.4
7.5
8
lated bases
ix
135
137
149
149
150
153
155
157
158
159
160
161
161
163
165
166
168
169
170
171
171
173
173
173
177
178
180
185
185
193
201
203
205
208
211
212
214
216
218
219
221
EXPLICITLY CORRELATED WAVE FUNCTIONS
9
10
Adiabatic calculations using explicitly correlated wave functions
Jacek Rychlewski
1
2
3
4
5
molecule
6
cule
7
8
6
Direct perturbation theory of relativistic effects
Werner Kutzelnigg
1
2
2.1
2.2
2.3
2.4
2.5
2.6
2.7
Units
Eigenvalues and eigenfunctions
The
The Lcvy-Leblond equation in a central field
A FW transformation in two steps
Perturbation expansion of the X operator
Properties of the X operator
Direct Perturbation Theory
3.1
3.2
3.3
3.4
3.5
3.6
3.7
Stationary Direct Perturbation Theory
4.1
4.2
4.3
Quasidegeneratc Direct Perturbation Theory
5.1
5.2
the model space
Many-Electron Systems
6.1
erator
6.2
6.3
6.4
231
238
249
249
250
253
256
259
263
268
270
275
275
278
278
279
280
283
284
286
286
287
287
288
289
290
292
292
295
296
296
298
300
301
301
304
306
306
310
312
313
Contents
6.5
6.6
functions
Direct Perturbation Theory Using Energy Gradients or Finite
Perturbations
Conclusions.
Theory
Merits and Drawbacks of Direct Perturbation
Hylleraas-CI approach to Dirac-Coulomb equation
Grzegorz Pestka
1
1.1
1.2
2
2.1
2.2
Example: Ground states of helium-like atoms
Final remarks
3
4
Relativistic calculations using explicitly correlated Gaussian functions
Wojciech
1
2
3
4
5
Introduction
Relativistic operators in the
Relativistic corrections to the energy
3.1
3.2
Correction to the helium atom polarizability
Conclusions
Part II Applications
Atomic and molecular properties using explicitly correlated fimctions
Jacek
1
1.1
1.2
2
21
2.1
2.2
2.2.1
2.2.2
2.3
2.4
2.5
state
Polarizability in excited states
Theò3E+
Dipole
state
Quadrupole moment of the hydrogen molecule in the
ground state
xi
320
321
323
324
331
332
333
335
337
337
341
342
345
347
347
350
356
356
361
363
369
373
373
374
374
377
377
386
386
390
394
395
396
хи
EXPLICITLY CORRELATED WAVE FUNCTIONS
2.6
cited states
3
3.1
3.2
3.2.1
3.2.2
3.2.3
3.3
3.4
3.4.1
3.4.2
3.4.3
3.4.4
4
4.1
4.2
4.2.1
4.3
5
10
Quantum chemical calculations on positronic systems
Krzysztof
1
2
chemical methods
3
3.1
3.2
3.3
11
Resonance states of atoms
Mirosław Bylicki
1
1.1
1.2
2
2.1
2.1.1
2.1.2
2.2
3
3.1
4
4.1
4.2
4.3
4.4
4.5
398
401
401
406
407
409
409
410
411
413
414
416
418
421
421
421
424
426
428
439
439
440
443
444
449
458
465
466
467
467
469
469
469
471
472
473
475
476
477
478
479
479
481
Contents
4.6
4.6.1
4.6.2
4.7
4.7.1
4.7.2
5
5.1
5.1.1
5.2
5.2.1
6
7
12
Quantum nuclear dynamics of the H^-systcm and its isotopomers
Ralph Jaquet
1
2
surfaces, relativistic, adiabatic and non-adiabatic corrections
2.1
2.1.1
2.1.2
2.1.3
Gaussian
2.1.4
2.2
2.3
3
3.1
3.2
fects
3.3
4
4.1
4.2
cm
5
6
7
Index
xui
481
481
482
482
483
484
486
486
488
493
494
494
495
503
503
506
508
509
509
511
513
518
520
522
523
525
527
528
528
538
541
543
547
555
|
| adam_txt |
Contents
Contributing Authors
Introduction
Jacek Rychlewski
Part I Theory
1
Theory of electron correlation
Werner Kutzelnigg
1
2
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
2.10
2.11
3
3.1
3.2
3.3
sions
3.4
3.5
trices
3.6
3.7
3.8
3.9
3.10
3.11
3.12
tion
Vlil
EXPLICITLY CORRELATED WAVE FUNCTIONS
3.13
3.14
3.15
3.16
3.17
4
4.1
cratic vs. autocratic correlation
4.2
4.3
wave expansion
4.4
5
states
5.1
5.2
5.3
5.4
5.5
5.6
5.7
5.8
5.9
5.10
6
2
Explicitly correlated functions in variational calculations
Jacek Rychlewski
1
2
Hylleraas type wave function
James-Coolidge functions
Kolos-
Hylleraas
Hylleraas-CIVB (Hy-VB) function
ECG
The definition of the
Optimization of the nonlinear parameters
CI-R12 function
2.1
2.2
2.3
2.4
2.5
2.6
2.6.1
2.6.2
2.7
Applications
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.8
3.9
3.10
Helium
Lithium
Beryllium
Ground state of the hydrogen molecule
Excited states of H2
He+2
HeH+
H3
49
51
52
56
56
58
58
61
63
68
69
69
70
71
73
73
75
76
76
77
81
82
91
91
92
92
94
95
98
99
100
100
103
104
104
104
105
106
107
112
130
131
132
134
135
Contents
3.11
3.12
Helium dimer
Lithium hydride
3
Linear R12 terms in coupled cluster theory
Wim
1
2
3
4
5
5.1
5.2
5.3
5.4
5.4.1
5.4.2
5.5
6
6.1
6.1.1
6.1.2
6.1.3
7
7.1
7.2
7.2.1
7.2.2
7.2.3
8
Gaussian
theories
Robert Bukowski,
1
2
theory
3
4
5
6
7
7.1
7.2
7.3
7.4
7.5
8
lated bases
ix
135
137
149
149
150
153
155
157
158
159
160
161
161
163
165
166
168
169
170
171
171
173
173
173
177
178
180
185
185
193
201
203
205
208
211
212
214
216
218
219
221
EXPLICITLY CORRELATED WAVE FUNCTIONS
9
10
Adiabatic calculations using explicitly correlated wave functions
Jacek Rychlewski
1
2
3
4
5
molecule
6
cule
7
8
6
Direct perturbation theory of relativistic effects
Werner Kutzelnigg
1
2
2.1
2.2
2.3
2.4
2.5
2.6
2.7
Units
Eigenvalues and eigenfunctions
The
The Lcvy-Leblond equation in a central field
A FW transformation in two steps
Perturbation expansion of the X operator
Properties of the X operator
Direct Perturbation Theory
3.1
3.2
3.3
3.4
3.5
3.6
3.7
Stationary Direct Perturbation Theory
4.1
4.2
4.3
Quasidegeneratc Direct Perturbation Theory
5.1
5.2
the model space
Many-Electron Systems
6.1
erator
6.2
6.3
6.4
231
238
249
249
250
253
256
259
263
268
270
275
275
278
278
279
280
283
284
286
286
287
287
288
289
290
292
292
295
296
296
298
300
301
301
304
306
306
310
312
313
Contents
6.5
6.6
functions
Direct Perturbation Theory Using Energy Gradients or Finite
Perturbations
Conclusions.
Theory
Merits and Drawbacks of Direct Perturbation
Hylleraas-CI approach to Dirac-Coulomb equation
Grzegorz Pestka
1
1.1
1.2
2
2.1
2.2
Example: Ground states of helium-like atoms
Final remarks
3
4
Relativistic calculations using explicitly correlated Gaussian functions
Wojciech
1
2
3
4
5
Introduction
Relativistic operators in the
Relativistic corrections to the energy
3.1
3.2
Correction to the helium atom polarizability
Conclusions
Part II Applications
Atomic and molecular properties using explicitly correlated fimctions
Jacek
1
1.1
1.2
2
21
2.1
2.2
2.2.1
2.2.2
2.3
2.4
2.5
state
Polarizability in excited states
Theò3E+
Dipole
state
Quadrupole moment of the hydrogen molecule in the
ground state
xi
320
321
323
324
331
332
333
335
337
337
341
342
345
347
347
350
356
356
361
363
369
373
373
374
374
377
377
386
386
390
394
395
396
хи
EXPLICITLY CORRELATED WAVE FUNCTIONS
2.6
cited states
3
3.1
3.2
3.2.1
3.2.2
3.2.3
3.3
3.4
3.4.1
3.4.2
3.4.3
3.4.4
4
4.1
4.2
4.2.1
4.3
5
10
Quantum chemical calculations on positronic systems
Krzysztof
1
2
chemical methods
3
3.1
3.2
3.3
11
Resonance states of atoms
Mirosław Bylicki
1
1.1
1.2
2
2.1
2.1.1
2.1.2
2.2
3
3.1
4
4.1
4.2
4.3
4.4
4.5
398
401
401
406
407
409
409
410
411
413
414
416
418
421
421
421
424
426
428
439
439
440
443
444
449
458
465
466
467
467
469
469
469
471
472
473
475
476
477
478
479
479
481
Contents
4.6
4.6.1
4.6.2
4.7
4.7.1
4.7.2
5
5.1
5.1.1
5.2
5.2.1
6
7
12
Quantum nuclear dynamics of the H^-systcm and its isotopomers
Ralph Jaquet
1
2
surfaces, relativistic, adiabatic and non-adiabatic corrections
2.1
2.1.1
2.1.2
2.1.3
Gaussian
2.1.4
2.2
2.3
3
3.1
3.2
fects
3.3
4
4.1
4.2
cm
5
6
7
Index
xui
481
481
482
482
483
484
486
486
488
493
494
494
495
503
503
506
508
509
509
511
513
518
520
522
523
525
527
528
528
538
541
543
547
555 |
| any_adam_object | 1 |
| any_adam_object_boolean | 1 |
| author_GND | (DE-588)1222528428 |
| building | Verbundindex |
| bvnumber | BV022219151 |
| callnumber-first | Q - Science |
| callnumber-label | QC174 |
| callnumber-raw | QC174.26.W3 |
| callnumber-search | QC174.26.W3 |
| callnumber-sort | QC 3174.26 W3 |
| callnumber-subject | QC - Physics |
| classification_rvk | VE 5650 |
| ctrlnum | (OCoLC)53132328 (DE-599)BVBBV022219151 |
| 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 228 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie |
| discipline_str_mv | Chemie / Pharmazie |
| format | Book |
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| id | DE-604.BV022219151 |
| illustrated | Illustrated |
| index_date | 2024-07-02T16:28:32Z |
| indexdate | 2024-07-09T20:52:38Z |
| institution | BVB |
| isbn | 1402016743 9781402016745 |
| language | English |
| lccn | 2003062006 |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-015430390 |
| oclc_num | 53132328 |
| open_access_boolean | |
| owner | DE-384 DE-526 DE-11 |
| owner_facet | DE-384 DE-526 DE-11 |
| physical | XXI, 556 S. graph. Darst. |
| publishDate | 2003 |
| publishDateSearch | 2003 |
| publishDateSort | 2003 |
| publisher | Kluwer Acad. Publ. |
| record_format | marc |
| series | Progress in theoretical chemistry and physics |
| series2 | Progress in theoretical chemistry and physics |
| spelling | Explicitly correlated wave functions in chemistry and physics theory and applications ed. by Jacek Rychlewski Dordrecht [u.a.] Kluwer Acad. Publ. 2003 XXI, 556 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Progress in theoretical chemistry and physics 13 Includes bibliographical references and index Quantum chemistry Wave functions Quantenchemie (DE-588)4047979-1 gnd rswk-swf Wellenfunktion (DE-588)4189547-2 gnd rswk-swf Quantenchemie (DE-588)4047979-1 s Wellenfunktion (DE-588)4189547-2 s DE-604 Rychlewski, Jacek 1947-2003 Sonstige (DE-588)1222528428 oth Progress in theoretical chemistry and physics 13 (DE-604)BV013562176 13 Digitalisierung UB Augsburg application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015430390&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Explicitly correlated wave functions in chemistry and physics theory and applications Progress in theoretical chemistry and physics Quantum chemistry Wave functions Quantenchemie (DE-588)4047979-1 gnd Wellenfunktion (DE-588)4189547-2 gnd |
| subject_GND | (DE-588)4047979-1 (DE-588)4189547-2 |
| title | Explicitly correlated wave functions in chemistry and physics theory and applications |
| title_auth | Explicitly correlated wave functions in chemistry and physics theory and applications |
| title_exact_search | Explicitly correlated wave functions in chemistry and physics theory and applications |
| title_exact_search_txtP | Explicitly correlated wave functions in chemistry and physics theory and applications |
| title_full | Explicitly correlated wave functions in chemistry and physics theory and applications ed. by Jacek Rychlewski |
| title_fullStr | Explicitly correlated wave functions in chemistry and physics theory and applications ed. by Jacek Rychlewski |
| title_full_unstemmed | Explicitly correlated wave functions in chemistry and physics theory and applications ed. by Jacek Rychlewski |
| title_short | Explicitly correlated wave functions in chemistry and physics |
| title_sort | explicitly correlated wave functions in chemistry and physics theory and applications |
| title_sub | theory and applications |
| topic | Quantum chemistry Wave functions Quantenchemie (DE-588)4047979-1 gnd Wellenfunktion (DE-588)4189547-2 gnd |
| topic_facet | Quantum chemistry Wave functions Quantenchemie Wellenfunktion |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015430390&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV013562176 |
| work_keys_str_mv | AT rychlewskijacek explicitlycorrelatedwavefunctionsinchemistryandphysicstheoryandapplications |