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Calculation of the electronic structure of ethylene by the SCF-Xα scattered wave method

✍ Scribed by Aldwyn H. Tang Kai; Jean -Louis Calais

Publisher
Springer
Year
1975
Tongue
English
Weight
275 KB
Volume
40
Category
Article
ISSN
1432-2234

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Calculation of the electronic structure of formaldehyde using overlapping spheres in the SCF Xα scattered-wave method
✍ I.P. Batra; O. Robaux 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 308 KB

It Ius recently been established that physiul realism of the resu!ts can be irnprov-d within the framework of the self-consistent statist&l exctiange multiple scattering wave method if the atomic spheres are allowed to overkp. Here we report that by semi-empirically adjust% the overlap of the atomic