Тип публикации: статья из журнала

Год издания: 2007

Идентификатор DOI: 10.1007/s10947-007-0171-0

Ключевые слова: Muffin-tin approximation, Ni(EtOCS2)2 complex, XANES

Аннотация: The NiK edge X-ray absorption near edge spectra (XANES) of the Ni(EtOCS2)2 complex were measured. The theoretical NiK edge XANES spectra were calculated by the total multiple scattering and finite difference methods; the potential was calculated with a muffin-tin approximation and without it. It is shown that inclusion of the non-mПоказать полностьюuffin-tin effects is important for modeling the NiK XANES spectrum for the Ni(EtOCS2) 2 complex; good agreement with experiment was achieved only in the calculations with the total potential (without the muffin-tin approximation for the shape of the potential). © 2007 Springer Science+Business Media, Inc.

Журнал: Journal of Structural Chemistry

Выпуск журнала: Vol. 48, Is. 6

Номера страниц: 1061-1065

• Soldatov A.V. (South Federal University, Rostov-on-Don, Russian Federation)
• Kravtsova A.N. (South Federal University, Rostov-on-Don, Russian Federation)
• Mazalov L.N. (A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk, Russian Federation, Novosibirsk State University, Russian Federation)
• Trubina S.V. (A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk, Russian Federation, Novosibirsk State University, Russian Federation)
• Kryuchkova N.A. (A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk, Russian Federation)
• Sukharina G.B. (South Federal University, Rostov-on-Don, Russian Federation)

• Scopus