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Ab initio calculation of electronic structure and electric field gradient in Pu3Sn and PuSn3

✍ Scribed by S.M. Baizaee; A. Pourghazi


Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
278 KB
Volume
358
Category
Article
ISSN
0921-4526

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Ab initio calculation of the electronic
✍ Helge Johansen πŸ“‚ Article πŸ“… 1975 πŸ› John Wiley and Sons 🌐 English βš– 653 KB

## Abstract __Ab initio__ SCF‐LCAO‐MO calculations have been performed for TCNQ and its positive and negative ions in various electronic states. A basis set consisting of 412 primitive Gaussian type orbitals contracted to 180 was used in the investigation. The electron density distribution in TCNQ