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Vertical excitation energies of ClOOCl, ClClO2 and ClOClO, and photodissociation of ClOOCl. Multireference configuration interaction studies

✍ Scribed by Friedrich Grein


Book ID
108089261
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
370 KB
Volume
382
Category
Article
ISSN
0301-0104

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## Abstract The changes in the excited state energies of representative cyclic enones (cyclopentenone and cyclohexenone) induced by lithium ion coordination have been examined using __ab initio__ and DFT methods. Quantitative estimates of the vertical triplet state energies were obtained using conf