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Calculation of trans-butadiene by the pople-santry-segal method with configurational interaction: Role of the σπ — States in the spectra of hydrocarbons

✍ Scribed by B. F. Minaev


Book ID
112416260
Publisher
Springer
Year
1971
Tongue
English
Weight
140 KB
Volume
14
Category
Article
ISSN
1573-9228

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AB initio and configuration interaction
✍ Edilson Clemete Da Silva; Marco Antonio-Chaer Nascimento 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 266 KB

Some o +x\* supcrexcited states of the trans-l,3-butadiene molcule have been calculated in order to establish them as possible candidates for the 9.52 eV and 11.04 eV transitions observed in the electron impact spectra of this molecule. Four states have been solved self-consistently (7a, -r2a,, 2b,