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Non-empirical SCF MO studies on the protonation of biopolymer constituents

✍ Scribed by Ernst C. Hass; Paul G. Mezey; János J. Ladik


Publisher
Springer
Year
1981
Tongue
English
Weight
642 KB
Volume
60
Category
Article
ISSN
1432-2234

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Non-empirical LCAO MO SCF studies on CH5
✍ James L. Gole 📂 Article 📅 1969 🏛 Elsevier Science 🌐 English ⚖ 154 KB

Non-empirical LCAO MO SCF studies on CH: indicate that the C, geometry is notab& iess stable than the Dgh or C+v configurations. CKDO/2 calculations using the original Pople parameters also indicate that the D3h and Cg,, configurations are more stable than the Cs geometry. In contrast to this the pa