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Ab Initio Quantum Chemical Investigation of the Spin States of Some Fused Ring Systems

โœ Scribed by Datta, Sambhu N.; Jha, Praket P.; Ali, Md. Ehesan


Book ID
127377782
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
292 KB
Volume
108
Category
Article
ISSN
1089-5639

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Ab initio quantum-chemical study of the
โœ Hans Ulrich Suter; Tae-Kyu Ha ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 548 KB

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 trans