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Calculation of the potentials for ionization into various states of the cation for a series of polyacenes by the ΔSCF method

✍ Scribed by M. M. Mestechkin; V. N. Poltavets; G. T. Klimko


Publisher
SP MAIK Nauka/Interperiodica
Year
1990
Tongue
English
Weight
449 KB
Volume
30
Category
Article
ISSN
0022-4766

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A model for self-consistent cluster calc
✍ B. Cartling; B. Roos; U. Wahlgren 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 451 KB

It is shown that essential Features of the band structure of a. covalent crystal, as silicon, emerge in the level scheme of a cluster calculation utilizing the SCF Xa scattered wave method. 'The model cluster was terminated by a layer of saturating atoms to take care or the dangling bonds and the po