Kinetic and potential energy partitioning for antibonding molecular orbitals
- Expectation values of kinetic and potential energy are calculated for some lower antibonding orbital states of simple diatomic molecules using H2+ and HeH2+ as test cases. Common LCAO-MO theory and a scaling procedure are applied which allow an analysis of atomic orbital interactions in terms of RUEDENBERG'S1 promotion and interference effect at various internuclear distances. Contributions to the total energy at different regions of interatomic separations are discussed in detail. A characteristic increase of the kinetic energy is observed for antibonding linear combinations at distances where chemical bonding occurs.
Download full text files
Additional Services
| Author: | Hans-Herbert SchmidtkeGND |
|---|---|
| URN: | urn:nbn:de:hebis:30:3-740513 |
| DOI: | https://doi.org/10.1515/zna-1970-0408 |
| ISSN: | 1865-7109 |
| Parent Title (German): | Zeitschrift für Naturforschung, A |
| Publisher: | Verlag der Zeitschrift für Naturforschung |
| Place of publication: | Tübingen |
| Document Type: | Article |
| Language: | English |
| Date of Publication (online): | 2014/06/02 |
| Year of first Publication: | 1970 |
| Publishing Institution: | Universitätsbibliothek Johann Christian Senckenberg |
| Release Date: | 2023/06/24 |
| Volume: | 25 |
| Issue: | 4 |
| Page Number: | 6 |
| First Page: | 542 |
| Last Page: | 547 |
| HeBIS-PPN: | 510488765 |
| Institutes: | Biochemie, Chemie und Pharmazie / Biochemie und Chemie |
| Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| Sammlungen: | Universitätspublikationen |
| Licence (German): |  Creative Commons - Namensnennung-Nicht kommerziell-Keine Bearbeitung 3.0 |
