The neutral exciton model for triplet factor-group splittings in aromatic crystals

✍ Scribed by D.P. Craig; Bat-Sheva Sommer

• Publisher: Elsevier Science
• Year: 1973
• Tongue: English
• Weight: 325 KB
• Volume: 22
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(73)80083-1

✦ Synopsis

The calculation of triplet factor-group splitting in benzene, naphthalene and anthracene crystals has been reexamined. Substantially revised values of the two-centre exchange integrals in the neutral exciton model give much improved agreement with experiment in benzene; the need for refinements such as ion-pair contributions is marginal. In naphthalene and anthracene the new values are little altered. Thus, in benzene and naphthalene the neutral exciton model appears to be adequate; in anthracene the previously noted disagreement with experiment remains. Multicentre intermolecular integrals can be neglected in the examples studied, and are unlikely to be important in other aromatic crystals.