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Num. Meth. Prog., 2012, Volume 13, Issue 2, Pages 347–351 (Mi vmp38)  

Вычислительные методы и приложения

Quantum chemical estimation of the fluoroacidity as a method to determine the conditions of subvalent bismuth stabilization in fluoride glasses

O. A. Kondakovaa, A. N. Romanova, E. D. Maslennikovb, V. B. Sulimova

a M.V. Lomonosov Moscow State University, Research Computing Center
b Dimonta, Ltd.

Abstract: A method of fluoroacidity estimation for inorganic compounds is proposed. The method is based on the quantum chemical calculations of the enthalpy for a fluoroacid neutralization reaction. The fluoroacidity is calculated for a number of possible fluoride components of optical glasses. These estimates can be taken into account when designing the glasses with the maximum fluoroacidity of the respective melts. Such materials can be used for making optical media doped with NIR luminescent subvalent bismuth compounds stabilized in acidic melts.

Keywords: fluoroacidity; Lewis' acids; quantum chemistry; parallel computing; subvalent bismuth.

Full text: PDF file (137 kB)
UDC: 544.183
Received: 15.04.2012

Citation: O. A. Kondakova, A. N. Romanov, E. D. Maslennikov, V. B. Sulimov, “Quantum chemical estimation of the fluoroacidity as a method to determine the conditions of subvalent bismuth stabilization in fluoride glasses”, Num. Meth. Prog., 13:2 (2012), 347–351

Citation in format AMSBIB
\Bibitem{KonRomMas12}
\by O. A. Kondakova, A.~N.~Romanov, E. D. Maslennikov, V.~B.~Sulimov
\paper Quantum chemical estimation of the fluoroacidity as a method to determine the conditions of subvalent bismuth stabilization in fluoride glasses
\jour Num. Meth. Prog.
\yr 2012
\vol 13
\issue 2
\pages 347--351
\mathnet{http://mi.mathnet.ru/vmp38}


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