Ab initio calculations of the ground and excited states of the ZrN molecule including spin-orbit effects
© 2015 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 36(2015), 16 vom: 15. Juni, Seite 1252-8 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2015
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article ZrN molecule potential energy curves spectroscopic constants theoretical spin-orbit calculations |
| Zusammenfassung: | © 2015 Wiley Periodicals, Inc. The electronic structures with spin-orbit effects of the zirconium nitride ZrN molecule are investigated by the methods of multireference single and double configuration interaction. The potential energy curves are calculated along with the spectroscopic constants for the lowest-lying 34 spin-orbit states Ω in ZrN. A good agreement is displayed by comparing the calculated spectroscopic constants with those available experimentally. The permanent dipole moments are calculated along with the vibrational energies. New results are obtained in this work for 29 spin-orbit states and their spectroscopic constants calculated |
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| Beschreibung: | Date Completed 20.07.2015 Date Revised 21.05.2015 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23921 |