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An ab initioCI calculation of the triplet–triplet absorption spectrum of naphthalene

✍ Scribed by Tae-Kyu Ha; Urs P. Wild

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
415 KB
Volume
3
Category
Article
ISSN
0192-8651

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✦ Synopsis

The triplet--triplet absorption spectrum of naphthalene (3B1, -3B2u; 3A, -3B2u) was calculated using an ab initio method with a S T O -~G basis set and moderately large configuration interaction. Eight bands were found in the region 18,000-45,000 cm-' and compared with those of the experimental spectrum. The strongest band observed at about 44,000 cm-' was assigned to a 3Ag -3B2u transition.

The excited triplet and singlet ground-state electronic charge distributions are compared.

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