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



fluoroacidity, Lewis’ acids, quantum chemistry, parallel computing, subvalent bismuth


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.

Author Biographies

O.A. Kondakova

A.N. Romanov

V.B. Sulimov

Dimonta, LLC
• Head of Laboratory

E.D. Maslennikov

Dimonta, LLC
• Programmer


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How to Cite

Кондакова О.А., Романов А.Н., Сулимов В.Б., Масленников Е.Д. Quantum Chemical Estimation of the Fluoroacidity As a Method to Determine the Conditions of Subvalent Bismuth Stabilization in Fluoride Glasses // Numerical Methods and Programming (Vychislitel’nye Metody i Programmirovanie). 2012. 13. 347-351



Section 1. Numerical methods and applications

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