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Full configuration interaction calculation for π-electron spectra of polycyclic hydrocarbons

✍ Scribed by A. L. Vul'fov; V. O. Kruglov

Book ID
112366657
Publisher
Springer
Year
1993
Tongue
English
Weight
178 KB
Volume
28
Category
Article
ISSN
0040-5760

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Large-scale configuration interaction ca
Large-scale configuration interaction calculations on the π-electron states of benzene
✍ P.J. Hay; I. Shavitt 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 365 KB

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 correspon