✦ LIBER ✦

Zero-field splitting in molecules with closely spaced triplet states: A theoretical investigation of three isomeric dimethylbenzaldehydes

✍ Scribed by Claude Mijoule

Publisher: Elsevier Science
Year: 1981
Tongue: English
Weight: 561 KB
Volume: 80
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(81)85085-3

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✦ Synopsis

It is shown by quantum-chemical calculations that the unusually large zero-field splitting observed in 3mr* states of 2,4-, 2,5-and 3,4_dimethylbenzaldehyde are mainly due to second-order spin-orbit coupling with 3nrrt states modulated by Franck-Condon factors.