Essentials of computational chemistry: theories and models
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Chichester [u.a.]
Wiley
2007
|
| Ausgabe: | 2. ed., repr. with corr. |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XX, 596 S. Ill., graph. Darst. |
| ISBN: | 0470091819 9780470091814 0470091827 9780470091821 |
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| 100 | 1 | |a Cramer, Christopher J. |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Essentials of computational chemistry |b theories and models |c Christopher J. Cramer |
| 250 | |a 2. ed., repr. with corr. | ||
| 264 | 1 | |a Chichester [u.a.] |b Wiley |c 2007 | |
| 300 | |a XX, 596 S. |b Ill., graph. Darst. | ||
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Datensatz im Suchindex
| _version_ | 1804136606111629312 |
|---|---|
| adam_text | Contents
Preface
Preface to the Second Edition
Acknowledgments
1
1.1
1.2
1.3
1.3.1
1.3.2
1.3.3
1.4
1.4.1
1.4.2
1.4.3
1.5
Bibliography and Suggested Additional Reading
References
17
17
19
19
21
22
27
30
34
36
39
40
41
46
Molecular
Mechanics
2.1
History
and Fundamental Assumptions
2.2
Potential Energy Functional Forms
2.2.1
Bond Stretching
2.2.2
Valence Angle Bending
2.2.3
Torsions
2.2.4
van
2.2.5
Electrostatic Interactions
2.2.6
Cross Terms and Additional Non-bonded Terms
2.2.7
Parameterization Strategies
2.3
Force-field Energies and Thermodynamics
2.4
Geometry Optimization
2.4.1
Optimization Algorithms
2.4.2
Optimization Aspects Specific to Force Fields
viii CONTENTS
2.5 Menagerie
2.5.1
2.5.2
2.6
2.7
Bibliography and Suggested Additional Reading
References
3
3.1
3.2
3.2.1
3.2.2
3.3
3.3.1
3.3.2
3.3.3
3.3.4
3.4
3.4.1
3.4.2
3.5
3.6
3.6.1
3.6.2
3.6.3
3.6.4
3.6.5
3.7
3.8
Bibliography and Suggested Additional Reading
References
4
4.1
4.2
4.2.1
4.2.2
4.2.3
4.3
4.3.1
4.3.2
4.4
4.4.1
4.4.2
4.5
4.5.1
4.5.2
4.5.3
4.5.4
4.5.5
Bibliography and Suggested Additional Reading
References
CONTENTS ix
Semiempirical
5.1 Semiempirical
5.1.1
5.1.2
5.2
5.3
5.4
5.4.1
5.4.2
5.5
5.5.1
5.5.2
5.5.3
5.6
5.6.1
5.6.2
5.6.3
5.7
5.7.1
5.7.2
5.7.3
5.7.4
5.7.5
5.8
Bibliography and Suggested Additional Reading
References
Ab Initio
Theory
6.1 Ab
6.2
6.2.1
6.2.2
6.2.3
6.2.4
6.2.5
6.2.6
6.2.7
6.2.8
6.3
6.3.1
6.3.2
6.3.3
6.3.4
6.4
6.4.1
6.4.2
6.4.3
6.5
Bibliography and Suggested Additional Reading
References
CONTENTS
Including
7.1
7.2
7.2.1
7.2.2
7.2.3
7.3
7.3.1
7.3.2
7.4
7.4.1
7.4.2
7.4.3
7.4.4
7.5
7.6
7.6.1
7.6.2
7.6.3
7.7
7.7.1
7.7.2
7.7.3
7.8
Bibliography and Suggested Additional Reading
References
Density Functional Theory
8.1
8.1.1
8.1.2
8.2
8.2.1
8.2.2
8.3
8.4
8.4.1
8.4.2
8.4.3
8.4.4
8.5
8.5.1
8.5.2
8.5.3
8.5.4
8.5.5
8.6
8.6.1
8.6.2
8.6.3
8.7
Bibliography and Suggested Additional Reading
References
CONTENTS xi
9 Charge Distribution and Spectroscopic
9.1
9.1.1 Electric Multipole Moments 305
9.1.2
9.1.3
9.1.4
9.1.5
9.1.6
9.2
9.3
9.3.1
9.3.2
9.4
9.4.1
9.4.2
9.5
Bibliography and Suggested Additional Reading
References
10
10.1
10.2
10.3
10.3.1
10.3.2
10.3.3
10.3.4
10.3.5
10.3.6
10.4
10.4.1
10.4.2
10.4.3
10.5
10.5.1
10.5.2
10.5.3
10.5.4
10.5.5
10.6
Bibliography and Suggested Additional Reading
References
11
11.1
11.1.1
11.1.2
11.2
11.2.1
11.2.2
11.2.3
11.3
11.3.1
11.3.2
xii CONTENTS
11.4
11.4.1
11.4.2
11.4.3
11.4.4
11.4.5
11.4.6
11.5
Bibliography and Suggested Additional Reading
References
12
12.1
12.2
12.2.1
12.2.2
12.2.3
12.2.4
12.2.5
12.2.6
12.3
12.4
12.4.1
12.4.2
12.5
12.5.1
12.5.2
12.5.3
12.5.4
12.6
Bibliography and Suggested Additional Reading
References
13
13.1
13.2
13.2.1
13.2.2
13.2.3
13.3
13.3.1
13.3.2
13.3.3
13.4
13.4.1
13.4.2
13.4.3
13.5
Bibliography and Suggested Additional Reading
References
14
14.1
CONTENTS xiii
14.2
14.2.1
14.2.2
14.2.3
14.3
14.3.1
14.3.2
14.4
14.5
14.6
14.7
Bibliography and Suggested Additional Reading
References
15
15.1
15.1.1
15.1.2
15.2
15.3
15.3.1
15.3.2
15.3.3
15.4
15.5
15.5.1
15.5.2
15.6
Bibliography and Suggested Additional Reading
References
Appendix A Acronym Glossary
Appendix
B.I Symmetry Elements
B.2 Molecular Point Groups and Irreducible Representations
B.3 Assigning Electronic State Symmetries
B.4 Symmetry in the Evaluation of Integrals and Partition Functions
Appendix
C.I Spin Operators
C.2 Pure- and Mixed-spin Wave Functions
C.3
C.4 Spin Projection/Annihilation
Reference
Appendix
D.
D.2 Natural Bond Orbital Analysis
References
Index
|
| adam_txt |
Contents
Preface
Preface to the Second Edition
Acknowledgments
1
1.1
1.2
1.3
1.3.1
1.3.2
1.3.3
1.4
1.4.1
1.4.2
1.4.3
1.5
Bibliography and Suggested Additional Reading
References
17
17
19
19
21
22
27
30
34
36
39
40
41
46
Molecular
Mechanics
2.1
History
and Fundamental Assumptions
2.2
Potential Energy Functional Forms
2.2.1
Bond Stretching
2.2.2
Valence Angle Bending
2.2.3
Torsions
2.2.4
van
2.2.5
Electrostatic Interactions
2.2.6
Cross Terms and Additional Non-bonded Terms
2.2.7
Parameterization Strategies
2.3
Force-field Energies and Thermodynamics
2.4
Geometry Optimization
2.4.1
Optimization Algorithms
2.4.2
Optimization Aspects Specific to Force Fields
viii CONTENTS
2.5 Menagerie
2.5.1
2.5.2
2.6
2.7
Bibliography and Suggested Additional Reading
References
3
3.1
3.2
3.2.1
3.2.2
3.3
3.3.1
3.3.2
3.3.3
3.3.4
3.4
3.4.1
3.4.2
3.5
3.6
3.6.1
3.6.2
3.6.3
3.6.4
3.6.5
3.7
3.8
Bibliography and Suggested Additional Reading
References
4
4.1
4.2
4.2.1
4.2.2
4.2.3
4.3
4.3.1
4.3.2
4.4
4.4.1
4.4.2
4.5
4.5.1
4.5.2
4.5.3
4.5.4
4.5.5
Bibliography and Suggested Additional Reading
References
CONTENTS ix
Semiempirical
5.1 Semiempirical
5.1.1
5.1.2
5.2
5.3
5.4
5.4.1
5.4.2
5.5
5.5.1
5.5.2
5.5.3
5.6
5.6.1
5.6.2
5.6.3
5.7
5.7.1
5.7.2
5.7.3
5.7.4
5.7.5
5.8
Bibliography and Suggested Additional Reading
References
Ab Initio
Theory
6.1 Ab
6.2
6.2.1
6.2.2
6.2.3
6.2.4
6.2.5
6.2.6
6.2.7
6.2.8
6.3
6.3.1
6.3.2
6.3.3
6.3.4
6.4
6.4.1
6.4.2
6.4.3
6.5
Bibliography and Suggested Additional Reading
References
CONTENTS
Including
7.1
7.2
7.2.1
7.2.2
7.2.3
7.3
7.3.1
7.3.2
7.4
7.4.1
7.4.2
7.4.3
7.4.4
7.5
7.6
7.6.1
7.6.2
7.6.3
7.7
7.7.1
7.7.2
7.7.3
7.8
Bibliography and Suggested Additional Reading
References
Density Functional Theory
8.1
8.1.1
8.1.2
8.2
8.2.1
8.2.2
8.3
8.4
8.4.1
8.4.2
8.4.3
8.4.4
8.5
8.5.1
8.5.2
8.5.3
8.5.4
8.5.5
8.6
8.6.1
8.6.2
8.6.3
8.7
Bibliography and Suggested Additional Reading
References
CONTENTS xi
9 Charge Distribution and Spectroscopic
9.1
9.1.1 Electric Multipole Moments 305
9.1.2
9.1.3
9.1.4
9.1.5
9.1.6
9.2
9.3
9.3.1
9.3.2
9.4
9.4.1
9.4.2
9.5
Bibliography and Suggested Additional Reading
References
10
10.1
10.2
10.3
10.3.1
10.3.2
10.3.3
10.3.4
10.3.5
10.3.6
10.4
10.4.1
10.4.2
10.4.3
10.5
10.5.1
10.5.2
10.5.3
10.5.4
10.5.5
10.6
Bibliography and Suggested Additional Reading
References
11
11.1
11.1.1
11.1.2
11.2
11.2.1
11.2.2
11.2.3
11.3
11.3.1
11.3.2
xii CONTENTS
11.4
11.4.1
11.4.2
11.4.3
11.4.4
11.4.5
11.4.6
11.5
Bibliography and Suggested Additional Reading
References
12
12.1
12.2
12.2.1
12.2.2
12.2.3
12.2.4
12.2.5
12.2.6
12.3
12.4
12.4.1
12.4.2
12.5
12.5.1
12.5.2
12.5.3
12.5.4
12.6
Bibliography and Suggested Additional Reading
References
13
13.1
13.2
13.2.1
13.2.2
13.2.3
13.3
13.3.1
13.3.2
13.3.3
13.4
13.4.1
13.4.2
13.4.3
13.5
Bibliography and Suggested Additional Reading
References
14
14.1
CONTENTS xiii
14.2
14.2.1
14.2.2
14.2.3
14.3
14.3.1
14.3.2
14.4
14.5
14.6
14.7
Bibliography and Suggested Additional Reading
References
15
15.1
15.1.1
15.1.2
15.2
15.3
15.3.1
15.3.2
15.3.3
15.4
15.5
15.5.1
15.5.2
15.6
Bibliography and Suggested Additional Reading
References
Appendix A Acronym Glossary
Appendix
B.I Symmetry Elements
B.2 Molecular Point Groups and Irreducible Representations
B.3 Assigning Electronic State Symmetries
B.4 Symmetry in the Evaluation of Integrals and Partition Functions
Appendix
C.I Spin Operators
C.2 Pure- and Mixed-spin Wave Functions
C.3
C.4 Spin Projection/Annihilation
Reference
Appendix
D.
D.2 Natural Bond Orbital Analysis
References
Index |
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| illustrated | Illustrated |
| index_date | 2024-07-02T17:57:20Z |
| indexdate | 2024-07-09T20:59:04Z |
| institution | BVB |
| isbn | 0470091819 9780470091814 0470091827 9780470091821 |
| language | English |
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| spelling | Cramer, Christopher J. Verfasser aut Essentials of computational chemistry theories and models Christopher J. Cramer 2. ed., repr. with corr. Chichester [u.a.] Wiley 2007 XX, 596 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Computational chemistry (DE-588)4290091-8 gnd rswk-swf Computational chemistry (DE-588)4290091-8 s DE-604 Digitalisierung UB Regensburg application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015712449&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Cramer, Christopher J. Essentials of computational chemistry theories and models Computational chemistry (DE-588)4290091-8 gnd |
| subject_GND | (DE-588)4290091-8 |
| title | Essentials of computational chemistry theories and models |
| title_auth | Essentials of computational chemistry theories and models |
| title_exact_search | Essentials of computational chemistry theories and models |
| title_exact_search_txtP | Essentials of computational chemistry theories and models |
| title_full | Essentials of computational chemistry theories and models Christopher J. Cramer |
| title_fullStr | Essentials of computational chemistry theories and models Christopher J. Cramer |
| title_full_unstemmed | Essentials of computational chemistry theories and models Christopher J. Cramer |
| title_short | Essentials of computational chemistry |
| title_sort | essentials of computational chemistry theories and models |
| title_sub | theories and models |
| topic | Computational chemistry (DE-588)4290091-8 gnd |
| topic_facet | Computational chemistry |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015712449&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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