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Application of semiempirical MO calculations to the interaction of hydrocarbons with zeolites

✍ Scribed by H. Förster; M. Grodzicki; O. Zakharieva-Pencheva


Book ID
103208685
Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
230 KB
Volume
143
Category
Article
ISSN
0022-2860

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Semi-empirical MO calculations of hydroc
✍ H. Kollmar 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 363 KB

A'derivation for the "half electron method" is given. The half electron method is equivalent to CL closed shell calculation of a rndical dimer linked by nn infinitely long bond with inclusion of the configuration interaction with the doubly excited degenerate state. The dissociation process of ethan