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Analysis of bonding properties in molecular ground and excited states by a Cohen-type bond order
Dick, Bernhard und Freund, Hans Joachim (1983) Analysis of bonding properties in molecular ground and excited states by a Cohen-type bond order. International Journal of Quantum Chemistry 24 (6), S. 747-765.Veröffentlichungsdatum dieses Volltextes: 05 Aug 2009 13:50
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.5506
Zusammenfassung
A Cohen-type bond-order (I. Cohen, 1972) anal. in terms of orthogonalized at. basis functions is given, which can be used to analyze neglect-of-differential-overlap wave functions of large org. and organometallic mols. For small mols., the results from this method agreed with the results obtained with the same anal. based on ab-initio STO-3G wave functions. For large planar arom. systems, these ...
A Cohen-type bond-order (I. Cohen, 1972) anal. in terms of orthogonalized at. basis functions is given, which can be used to analyze neglect-of-differential-overlap wave functions of large org. and organometallic mols. For small mols., the results from this method agreed with the results obtained with the same anal. based on ab-initio STO-3G wave functions. For large planar arom. systems, these AVE bond orders are a consistent generalization of the p-bond order. A simple relation between these bond orders and the corresponding covalent bond energies was established. The method can be easily extended to study excited state MC wave functions. Calcns. were done for C2H2, C2H4, C2H6, and Mn2(CO)10. The results indicate that the method can be used to discuss the photochem. of org. and organometallic compds.
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| Dokumentenart | Artikel | ||||||
| Titel eines Journals oder einer Zeitschrift | International Journal of Quantum Chemistry | ||||||
| Verlag: | Wiley-VCH | ||||||
|---|---|---|---|---|---|---|---|
| Band: | 24 | ||||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 6 | ||||||
| Seitenbereich: | S. 747-765 | ||||||
| Datum | 1983 | ||||||
| Zusätzliche Informationen (Öffentlich) | CAN 100:26252 65-5 General Physical Chemistry 10170-69-1 Role: PRP (Properties) (Cohen bond orders and Wiberg indexes of, in ground and excited states, CNDO-CI wave functions in calcns. of); 71-43-2; 85-01-8; 91-20-3; 91-22-5; 91-64-5; 92-82-0; 110-86-1; 119-65-3; 120-12-7; 260-94-6; 275-51-4 Role: PRP (Properties) (Cohen bond orders of, CNDO/2 calcns. of); 50-00-0; 67-56-1; 74-84-0; 74-85-1; 74-86-2; 74-89-5; 74-90-8; 86-73-7; 115-07-1; 124-38-9; 302-01-2; 630-08-0; 2053-29-4; 3618-05-1; 7664-39-3; 7727-37-9 Role: PRP (Properties) (bond orders and electron configuration of, wave functions in calcn. of) | ||||||
| Institutionen | Chemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick | ||||||
| Identifikationsnummer |
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| Stichwörter / Keywords | Aromatic compounds, Role: PRP (Properties) (Cohen bond orders of, CNDO/2 calcns. of); Bond order (Cohen, calcn. of, of mol. in ground and excited states, wave function in); Atomic orbital (in Cohen-bond-order calcn. for mol. in ground and excited states); Bond energy (of mol., Cohen bond orders in relation to); Molecular orbital (AVE, in Cohen-bond-order calcn. for mol. in ground and excited states); Molecular orbital (CNDO/2, in Cohen-bond-order calcn. for mol. in ground and excited states); Wave function (MC, in Cohen-bond-order calcn. for mol. in ground and excited states); Bond order (Wiberg index, calcn. of, of mol. in ground and excited state, wave functions in); excited mol Cohen bond order; wave function bond order mol; CNDO bond order mol; MO bond order mol; AO bond order mol; energy bond order mol; electron configuration mol wave function; Wiberg index mol wave function | ||||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 540 Chemie | ||||||
| Status | Veröffentlicht | ||||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||||
| An der Universität Regensburg entstanden | Nein | ||||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-55066 | ||||||
| Dokumenten-ID | 5506 |
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