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Application of the extended separated pair theory to the π-electrons of trans-butadiene without zero differential overlap approximation

✍ Scribed by E. Kapuy

Book ID
104791088
Publisher
Springer
Year
1968
Tongue
English
Weight
420 KB
Volume
12
Category
Article
ISSN
1432-2234

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Calculation of the π-electron correlatio
Calculation of the π-electron correlation energy of butadiene using the extended separated pair theory
✍ E. Kapuy 📂 Article 📅 1969 🏛 Elsevier Science 🌐 English ⚖ 222 KB

The best separated pair wave function is taken as the zeroth order approximation and a second order correction is calculated to the energy. It is found that the contribution from terms not included in former generalizations of the separated pair theory is very important.