Yury A. Teterin , Mikhail V. Ryzhkov , Andrei E. Putkov , Konstantin I. Maslakov , Anton Yu. Teterin , Kirill E. Ivanov , Stepan N. Kalmykov , Vladimir G. Petrov
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引用次数: 0
Abstract
The calculation of the electronic structure of MdO2 was carried out using the fully relativistic method of discrete variation (RDV), a scheme of molecular orbitals (MO) was built and a histogram of the spectrum of X-ray photoelectron spectroscopy (XPS) was constructed in the range of electron binding energies (BE) 0–∼40 eV. It was discovered that the complex structure of the XPS spectrum of valence electrons is associated with the formation of the outer valence molecular orbitals (OVMO, BE from 0 to ∼15 eV) and of the inner valence molecular orbitals (IVMO, BE from ∼15 to ∼40 eV). The effective charge of Md in MdO2 calculated from the MO compositions was equal to +0.50 electrons. IVMO electrons were found to weaken the bond formed by OVMO in MdO2 by ∼34%.
期刊介绍：
Mendeleev Communications is the journal of the Russian Academy of Sciences, launched jointly by the Academy of Sciences of the USSR and the Royal Society of Chemistry (United Kingdom) in 1991. Starting from 1st January 2007, Elsevier is the new publishing partner of Mendeleev Communications.
Mendeleev Communications publishes short communications in chemistry. The journal primarily features papers from the Russian Federation and the other states of the former USSR. However, it also includes papers by authors from other parts of the world. Mendeleev Communications is not a translated journal, but instead is published directly in English. The International Editorial Board is composed of eminent scientists who provide advice on refereeing policy.
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