Original title: Bond Indices in Solids. A Numerical Approach to Analytical Model
Authors: Ponec, Robert ; Kohout, M.
Document type: Papers
Conference/Event: Prague Workshop on Theoretical Chemistry, Praha (CZ), 2011-09-26 / 2011-09-29
Year: 2011
Language: eng
Abstract: To overcome this problem we proposed as a feasible alternative the numerical calculations using the explicit summation over N/2 of low energy states. Such an approach gives for the index between nearest neighbour atoms the value 0.111, which well agrees with the exact value 0.12 reported in the study. This result is very important as it demonstrates that the numerical remedy of the problems with the specification of integration domains does indeed represents a feasible strategy for the calculation of bond indices in solids and examples of the applications to other types of unit cells will be discussed.
Keywords: bond indices; chemical bond; solids
Project no.: CEZ:AV0Z40720504 (CEP), GA203/09/0118 (CEP)
Funding provider: GA ČR
Host item entry: Book of Abstracts

Institution: Institute of Chemical Process Fundamentals AS ČR (web)
Original record: http://hdl.handle.net/11104/0200248

Permalink: http://www.nusl.cz/ntk/nusl-55961


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