This article is cited in 6 papers

Low dimensional systems

Investigation of the electronic structure of diphenylsilane using the density functional theory method and X-ray emission spectroscopy

T. N. Danilenko, M. M. Tatevosyan, V. G. Vlasenko

Research Institute of Physics, Southern Federal University

Abstract: The electronic structure of diphenylsilane Ph$_2$SiH$_2$ has been investigated using X-ray emission spectroscopy and quantum-chemical calculations in the approximation of the density functional theory. The Si$K_{\beta_1}$ X-ray emission spectrum of Ph$_2$SiH$_2$ has been constructed using the results of theoretical calculations. The energy structure and shape of this spectrum are in good agreement with the experiment. A comparative analysis of the results of calculations and the fine structure of the experimental Si$K_{\beta_1}$ X-ray emission spectrum of diphenylsilane has made it possible to describe in detail the specific features of the chemical interaction in this compound. The quantitative characteristics of the hybridization of atomic orbitals in the studied molecule have been obtained by analyzing the natural bonding orbitals.

Received: 12.03.2012

 English version: Physics of the Solid State, 2012, 54:10, 2100–2105

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