QUANTUM-CHEMICAL CALCULATION OF CORRELATION DIAGRAM STATES IN THE PHOTODISSOCIATION REACTION ClO –-ANION
| Autor: | E. M. Khomenko |
|---|---|
| Jazyk: | English<br />Russian<br />Ukrainian |
| Rok vydání: | 2015 |
| Předmět: | |
| Zdroj: | Vìsnik Odesʹkogo Nacìonalʹnogo Unìversitetu: Hìmìâ, Vol 15, Iss 2, Pp 46-51 (2015) |
| Druh dokumentu: | article |
| ISSN: | 2304-0947 2414-5963 |
| DOI: | 10.18524/2304-0947.2010.2.40105 |
| Popis: | Potential energy curves of the ground and few excited states of ClO–-anion during destruction reaction, which correlate with lowed dissociation limits are obtained on the base calculations results by ab initio method in the TZV basis. The singlet — triplet nonadiabatic transition with dissociation ground X1Σ+ state to lowed limit O(3P) + Cl-(1S) is predicted on the base calculations results. The ground singlet X1Σ+ state has predissociative and metastable character for the upper vibrational levels. |
| Databáze: | Directory of Open Access Journals |
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