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Proton transfer in salicylic acid excited states

✍ Scribed by Javier Catalán; Francisco Tomás

Publisher: Elsevier Science
Year: 1976
Weight: 421 KB
Volume: 8
Category: Article
ISSN: 0001-8716
DOI: 10.1016/0001-8716(76)80011-9

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✦ Synopsis

Born-Oppenheimer

surfaces for the lowest excited states of salicylic acid are calculated using the CND0/2-CI method. Analysis of the reaction coordinate for proton transfer indicates that the zwitterion is formed via the 'S(n, z*) excited state, while the triplet state presents a high potential barrier. Taking into account the relaxation process in the excited state (about 5000 cm-') emission bands calculated by the CNDO/S method agree well with experiment.

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