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Ab initio quantum-chemical study of the lower-lying electronic states of o-benzyne

✍ Scribed by Hans Ulrich Suter; Tae-Kyu Ha

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 548 KB
Volume: 198
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85048-f

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✦ Synopsis

The lower-lying singlet and triplet states of o-benzyne (C,H,) have been calculated by ab initio methods such as CASSCF, CASPTZ, MR-CISD and MR-ACPF schemes employing an AN0 basis set as well as the CIS method. The calculated results are compared with a recent electronic absorption spectrum of transient o-benzyne in an Ar matrix and with negative ion photoelectron spectroscopy. It is shown that the dipole-allowed lowest singlet excitation is the 'B, (rid)+'''' and the lowest triplet state is the 'B2( obl) state with calculated vertical energies of 4.0 and 2.0 eV, respectively. The calculated dipole moments are also reported.

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