Bond orders and energy components : extracting chemical information from molecular wave functions / / Istvan Mayer, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Budapest, Hungary
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| Autore: |
Mayer Istvan <1943, >
|
| Titolo: |
Bond orders and energy components : extracting chemical information from molecular wave functions / / Istvan Mayer, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Budapest, Hungary
|
| Pubblicazione: | Boca Raton : , : Taylor & Francis, , [2017] |
| ©2017 | |
| Edizione: | 1st ed. |
| Descrizione fisica: | 1 online resource (240 pages) : illustrations |
| Disciplina: | 541/.22 |
| Soggetto topico: | Wave functions |
| Chemical bonds | |
| Chemical structure | |
| Quantum chemistry | |
| Note generali: | A CRC title. |
| Nota di bibliografia: | Includes bibliographical references and index. |
| Nota di contenuto: | 1. Introduction -- 2. Basic ideas of Hilbert space analysis -- 3. A common framework : atomic resolution of identity -- 4. Analysis of the first-order density in Hilbert space -- 5. Effective AOs and effective minimal basis sets -- 6. Bond order and valence indices in the Hilbert space -- 7. Open-shell systems and local spins -- 8. Energy components in the Hilbert space -- 9. Analysis in the three-dimensional space. |
| Sommario/riassunto: | It provides immediate access for those needing to calculate such critical factors as bond order and valence indices, and atomic and diatomic contributions to molecular energy. Supporting material is available for download from the authors' continually updated website. |
| Titolo autorizzato: | Bond orders and energy components |
| ISBN: | 1-315-35720-8 |
| 1-315-37489-7 | |
| 1-4200-9012-7 | |
| Formato: | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione: | Inglese |
| Record Nr.: | 9910136140503321 |
| Lo trovi qui: | Univ. Federico II |
| Opac: | Controlla la disponibilità qui |