Theoretical calculation about the valence and Rydberg excited states of hydrogen cyanide
Copyright © 2011 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 33(2012), 5 vom: 15. Feb., Seite 484-9 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2012
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright © 2011 Wiley Periodicals, Inc. The singlet and triplet excited states of hydrogen cyanide have been computed by using the complete active space self-consistent field and completed active space second order perturbation methods with the atomic natural orbital (ANO-L) basis set. Through calculations of vertical excitation energies, we have probed the transitions from ground state to valence excited states, and further extensions to the Rydberg states are achieved by adding 1s1p1d Rydberg orbitals into the ANO-L basis set. Four singlet and nine triplet excited states have been optimized. The computed adiabatic energies and the vertical transition energies agree well with the available experimental data and the inconsistencies with the available theoretical reports are discussed in detail |
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| Beschreibung: | Date Completed 07.05.2012 Date Revised 24.01.2012 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21991 |