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Large-scale configuration interaction calculations on the π-electron states of benzene

✍ Scribed by P.J. Hay; I. Shavitt

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
365 KB
Volume
22
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio extcnsivc configuration interaction calculations were wrried out on the n-electron stsies of benzene.

Among the three = -+ T;*(elg+ e,,) sinplet states, 'BzU(SI). 'B1,(SI), and 'El, (S ), the TY* orbital WZF found tc 3 b2 valence-like in S, and Sz, but diffuse in S3. All three corresponding triplet states, 3B1U(Tt), 3EI,(TZ). and 3B,,(T3), were found to be valence-like.

The valence-like 1E~S(S4) and 3E2g(T4) states were found to have significant double-excitation character, and were estimated to lie somewhat above S3 and T3, respectively-No low-lying Ss and Ts states were Found. Several low-lying Rydberg states were identified.

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