Electron, Spin and Momentum Densities and Chemical Reactivity:
The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the Hohenberg–Kohn theorem of Density Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics. In part...
Gespeichert in:
| Weitere Verfasser: | , |
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| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Dordrecht
Springer Netherlands
2000
|
| Schriftenreihe: | Understanding Chemical Reactivity
21 |
| Schlagworte: | |
| Online-Zugang: | UBT01 Volltext |
| Zusammenfassung: | The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the Hohenberg–Kohn theorem of Density Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics. In particular, the electron density distribution and the dynamic properties of this density determine both the local and global reactivities of molecules. High resolution experimental electron densities are increasingly becoming available for more and more molecules, including macromolecules such as proteins. Furthermore, many of the early difficulties with the determination of electron densities in the vicinity of light nuclei have been overcome. These electron densities provide detailed information that gives important insight into the fundamentals of molecular structure and a better understanding of chemical reactions. The results of electron density analysis are used in a variety of applied fields, such as pharmaceutical drug discovery and biotechnology. If the functional form of a molecular electron density is known, then various molecular properties affecting reactivity can be determined by quantum chemical computational techniques or alternative approximate methods |
| Beschreibung: | 1 Online-Ressource (X, 334 p) |
| ISBN: | 9780306469435 |
| DOI: | 10.1007/0-306-46943-X |
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| 520 | |a The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the Hohenberg–Kohn theorem of Density Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics. In particular, the electron density distribution and the dynamic properties of this density determine both the local and global reactivities of molecules. High resolution experimental electron densities are increasingly becoming available for more and more molecules, including macromolecules such as proteins. Furthermore, many of the early difficulties with the determination of electron densities in the vicinity of light nuclei have been overcome. These electron densities provide detailed information that gives important insight into the fundamentals of molecular structure and a better understanding of chemical reactions. The results of electron density analysis are used in a variety of applied fields, such as pharmaceutical drug discovery and biotechnology. If the functional form of a molecular electron density is known, then various molecular properties affecting reactivity can be determined by quantum chemical computational techniques or alternative approximate methods | ||
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| spelling | Electron, Spin and Momentum Densities and Chemical Reactivity edited by Paul G. Mezey, Beverly E. Robertson Dordrecht Springer Netherlands 2000 1 Online-Ressource (X, 334 p) txt rdacontent c rdamedia cr rdacarrier Understanding Chemical Reactivity 21 The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the Hohenberg–Kohn theorem of Density Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics. In particular, the electron density distribution and the dynamic properties of this density determine both the local and global reactivities of molecules. High resolution experimental electron densities are increasingly becoming available for more and more molecules, including macromolecules such as proteins. Furthermore, many of the early difficulties with the determination of electron densities in the vicinity of light nuclei have been overcome. These electron densities provide detailed information that gives important insight into the fundamentals of molecular structure and a better understanding of chemical reactions. The results of electron density analysis are used in a variety of applied fields, such as pharmaceutical drug discovery and biotechnology. If the functional form of a molecular electron density is known, then various molecular properties affecting reactivity can be determined by quantum chemical computational techniques or alternative approximate methods Chemistry Physical Chemistry Theoretical and Computational Chemistry Crystallography Atomic, Molecular, Optical and Plasma Physics Physical chemistry Chemistry, Physical and theoretical Atoms Physics Elektronendichte (DE-588)4151864-0 gnd rswk-swf 1\p (DE-588)4143413-4 Aufsatzsammlung gnd-content Elektronendichte (DE-588)4151864-0 s 2\p DE-604 Mezey, Paul G. edt Robertson, Beverly E. edt Erscheint auch als Druck-Ausgabe 9780792360858 https://doi.org/10.1007/0-306-46943-X Verlag URL des Erstveröffentlichers Volltext 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 | Electron, Spin and Momentum Densities and Chemical Reactivity Chemistry Physical Chemistry Theoretical and Computational Chemistry Crystallography Atomic, Molecular, Optical and Plasma Physics Physical chemistry Chemistry, Physical and theoretical Atoms Physics Elektronendichte (DE-588)4151864-0 gnd |
| subject_GND | (DE-588)4151864-0 (DE-588)4143413-4 |
| title | Electron, Spin and Momentum Densities and Chemical Reactivity |
| title_auth | Electron, Spin and Momentum Densities and Chemical Reactivity |
| title_exact_search | Electron, Spin and Momentum Densities and Chemical Reactivity |
| title_full | Electron, Spin and Momentum Densities and Chemical Reactivity edited by Paul G. Mezey, Beverly E. Robertson |
| title_fullStr | Electron, Spin and Momentum Densities and Chemical Reactivity edited by Paul G. Mezey, Beverly E. Robertson |
| title_full_unstemmed | Electron, Spin and Momentum Densities and Chemical Reactivity edited by Paul G. Mezey, Beverly E. Robertson |
| title_short | Electron, Spin and Momentum Densities and Chemical Reactivity |
| title_sort | electron spin and momentum densities and chemical reactivity |
| topic | Chemistry Physical Chemistry Theoretical and Computational Chemistry Crystallography Atomic, Molecular, Optical and Plasma Physics Physical chemistry Chemistry, Physical and theoretical Atoms Physics Elektronendichte (DE-588)4151864-0 gnd |
| topic_facet | Chemistry Physical Chemistry Theoretical and Computational Chemistry Crystallography Atomic, Molecular, Optical and Plasma Physics Physical chemistry Chemistry, Physical and theoretical Atoms Physics Elektronendichte Aufsatzsammlung |
| url | https://doi.org/10.1007/0-306-46943-X |
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