Potential energy surfaces: proceedings of the Mariapfarr Workshop in Theoretical Chemistry
Saved in:
| Format: | Conference Proceeding Book |
|---|---|
| Language: | English |
| Published: |
Berlin [u.a.]
Springer
1999
|
| Series: | Lecture notes in chemistry
71 |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | VIII, 233 S. |
| ISBN: | 3540651063 |
Staff View
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| 245 | 1 | 0 | |a Potential energy surfaces |b proceedings of the Mariapfarr Workshop in Theoretical Chemistry |c A. F. Sax (ed.) |
| 264 | 1 | |a Berlin [u.a.] |b Springer |c 1999 | |
| 300 | |a VIII, 233 S. | ||
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| 490 | 1 | |a Lecture notes in chemistry |v 71 | |
| 650 | 7 | |a Surfaces d'énergie potentielle |2 ram | |
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Record in the Search Index
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| adam_text | Table
of Contents
A. F.
Sax: Hypersurfaces and Coordinate Systems
1
1
Preliminaries
............................. 2
2
Metric spaces
............................. 9
3
Vector spaces
............................. 10
4 Affine
and Euclidian spaces
..................... 22
5
Manifolds
............................... 41
6
Coordinate systems used for molecules
............... 51
References
.................................. 60
B. T. Sutcliffe: The Idea of a Potential Energy Surface
61
1
Introduction
.............................. 62
2
The removal of translational motion
................ 67
3
Distinguishing electronic and nuclear motions
........... 71
4
The body-fixed Hamiltonian
..................... 75
5
Separating electronic and nuclear motions
............. 81
6
The clamped nucleus Hamiltonian
................. 84
7
The Potential Energy Function
................... 87
8
Conclusions
.............................. 94
References
.................................. 95
R. Jaquet: Interpolation and fitting of potential energy sur¬
faces: Concepts, recipes and applications
97
1
Introduction
.............................. 98
2
General functional forms
....................... 104
3
Specific forms for diatomic and polyatomic systems
........ 118
4
Combination of theoretical and experimental data
........ 137
5
Comparison of different fits in some test cases
........... 140
viii Table of
Contents
6
Formulae
for
Lagrange-, Hermite-
and spline- interpolations .
. . 151
7
Acknowledgments and literature
.................. 159
8
Appendix
............................... 173
P. H. Hiinenberger
&
W. F. v. Gunsteren: Empirical Classical
Force Fields for Molecular Systems
177
1
Introduction
.............................. 178
2
Choice of the explicit degrees of freedom
.............. 180
3
Force field terms
........................... 184
4
Conclusion
.............................. 203
References
.................................. 206
M. Klein: The Born-Oppenheimer Expansion: Eigenvalues,
Eigenfunctions and Low-Energy Scattering
215
1
Introduction
.............................. 216
2
Spectral Asymptotics
......................... 218
3
Low energy scattering for diatomic molecules
........... 226
References
.................................. 232
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| discipline | Chemie / Pharmazie Physik Chemie |
| format | Conference Proceeding Book |
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| illustrated | Not Illustrated |
| indexdate | 2024-07-09T18:24:21Z |
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| isbn | 3540651063 |
| language | English |
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| physical | VIII, 233 S. |
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| series | Lecture notes in chemistry |
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| spelling | Potential energy surfaces proceedings of the Mariapfarr Workshop in Theoretical Chemistry A. F. Sax (ed.) Berlin [u.a.] Springer 1999 VIII, 233 S. txt rdacontent n rdamedia nc rdacarrier Lecture notes in chemistry 71 Surfaces d'énergie potentielle ram Potential energy surfaces Congresses Potenzialhyperfläche (DE-588)4267440-2 gnd rswk-swf (DE-588)1071861417 Konferenzschrift 1996 Mariapfarr gnd-content Potenzialhyperfläche (DE-588)4267440-2 s DE-604 Sax, Alexander F. 1952- Sonstige (DE-588)120496763 oth Workshop in Theoretical Chemistry 1996 Mariapfarr Sonstige (DE-588)1602262-2 oth Lecture notes in chemistry 71 (DE-604)BV000000216 71 Digitalisierung TU Muenchen application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=008304363&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Potential energy surfaces proceedings of the Mariapfarr Workshop in Theoretical Chemistry Lecture notes in chemistry Surfaces d'énergie potentielle ram Potential energy surfaces Congresses Potenzialhyperfläche (DE-588)4267440-2 gnd |
| subject_GND | (DE-588)4267440-2 (DE-588)1071861417 |
| title | Potential energy surfaces proceedings of the Mariapfarr Workshop in Theoretical Chemistry |
| title_auth | Potential energy surfaces proceedings of the Mariapfarr Workshop in Theoretical Chemistry |
| title_exact_search | Potential energy surfaces proceedings of the Mariapfarr Workshop in Theoretical Chemistry |
| title_full | Potential energy surfaces proceedings of the Mariapfarr Workshop in Theoretical Chemistry A. F. Sax (ed.) |
| title_fullStr | Potential energy surfaces proceedings of the Mariapfarr Workshop in Theoretical Chemistry A. F. Sax (ed.) |
| title_full_unstemmed | Potential energy surfaces proceedings of the Mariapfarr Workshop in Theoretical Chemistry A. F. Sax (ed.) |
| title_short | Potential energy surfaces |
| title_sort | potential energy surfaces proceedings of the mariapfarr workshop in theoretical chemistry |
| title_sub | proceedings of the Mariapfarr Workshop in Theoretical Chemistry |
| topic | Surfaces d'énergie potentielle ram Potential energy surfaces Congresses Potenzialhyperfläche (DE-588)4267440-2 gnd |
| topic_facet | Surfaces d'énergie potentielle Potential energy surfaces Congresses Potenzialhyperfläche Konferenzschrift 1996 Mariapfarr |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=008304363&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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