MCSCF-CI calculations of radiative transition probabilities of PH and PD
- Potential energy, dipole moment, and electronic transition moment functions for the A 3Πand X3Σ- states of PH have been calculated from highly correlated electronic wavefunctions. The electric dipole moments in the vibrational ground state of PH are calculated to be 0.637 Debye (A 3Π) and 0.403 Debye (X3Σ-). The predicted rates of spontaneous emission between low lying vibrational states of the X state lie in the range of 46 to 109 sec-1 (PH) and 12 to 30 sec-1 (PD). The calculated radiative lifetime of the v' = 0 level in the A 3Π state of 400 ns is lower by about 10 percent than the most recent experimental value. The classical intersection of the 5Σ- and the A 3Πstate has been calculated to lie between v' = 2 and 3 with an expected uncertainty of about 500 cm−1, whereas the onset of the rotationally dependent predissociation lies at v' = 0, J' = 11.
Download full text files
Additional Services
| Author: | Jörg Senekowitsch, Pavel Rosmus, Hans-Joachim WernerGND, Mats Larsson |
|---|---|
| URN: | urn:nbn:de:hebis:30:3-743242 |
| DOI: | https://doi.org/10.1515/zna-1986-0504 |
| 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: | 1986 |
| Publishing Institution: | Universitätsbibliothek Johann Christian Senckenberg |
| Release Date: | 2023/06/27 |
| Volume: | 41 |
| Issue: | 5 |
| Page Number: | 5 |
| First Page: | 719 |
| Last Page: | 723 |
| HeBIS-PPN: | 510764444 |
| 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 |
