Calculation of molecular constants for the 1∑+ ground states of the NeH+ and KrH+ ions
- Potential energy and dipole moment functions have been calculated for the ground states of the NeH+ (1.0 ≦ R ≦ 15 a. u.) and the KrH+ (1.6 ≦ R ≦ 20 a. u.) ion from highly correlated SCEP/VAR and SCEP/CEPA electronic wave functions. The following spectroscopic constants have been derived: Ne20H+ re = 0.996 ± 0.003 Å, ωe = 2896 ± 20cm-1 , D0(Ne + H+) = 2.10 ± 0.05 eV; Kr84H+ re = 1.419 ± 0.003 Å, ωe = 2561 ±20 cm-1 , D0(Kr + H+) = 4.65 ±0.05 eV. The Einstein transition probability coefficients of spontaneous emission have been calculated for all transitions v ≦ 5 of Ne20H+, Ne20D+, Kr84H+ and Kr84D+, respectively.
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| Author: | Pavel Rosmus, Ernst-Albrecht ReinschGND |
|---|---|
| URN: | urn:nbn:de:hebis:30:3-742203 |
| DOI: | https://doi.org/10.1515/zna-1980-1011 |
| 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: | 1980 |
| Publishing Institution: | Universitätsbibliothek Johann Christian Senckenberg |
| Release Date: | 2023/06/26 |
| Volume: | 35 |
| Issue: | 10 |
| Page Number: | 5 |
| First Page: | 1066 |
| Last Page: | 1070 |
| HeBIS-PPN: | 510580947 |
| 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 |
