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Record Nr. |
UNINA9910136140503321 |
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Autore |
Mayer Istvan <1943, > |
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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 |
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Pubbl/distr/stampa |
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Boca Raton : , : Taylor & Francis, , [2017] |
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©2017 |
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ISBN |
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1-315-35720-8 |
1-315-37489-7 |
1-4200-9012-7 |
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Descrizione fisica |
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1 online resource (240 pages) : illustrations |
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Disciplina |
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Soggetti |
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Wave functions |
Chemical bonds |
Chemical structure |
Quantum chemistry |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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Nota di bibliografia |
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Includes bibliographical references and index. |
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Nota di contenuto |
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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. |
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